ChemSpider 2D Image | 1-Methyl-4-sec-butylbenzene | C11H16

1-Methyl-4-sec-butylbenzene

  • Molecular FormulaC11H16
  • Average mass148.245 Da
  • Monoisotopic mass148.125198 Da
  • ChemSpider ID452871

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1595-16-0 [RN]
1-Methyl-4-(1-methylpropyl)-benzene
1-Methyl-4-sec-butylbenzene
1-sec-Butyl-4-methylbenzene [ACD/IUPAC Name]
1-sec-Butyl-4-méthylbenzène [French] [ACD/IUPAC Name]
1-sec-Butyl-4-methylbenzol [German] [ACD/IUPAC Name]
Benzene, 1-methyl-4-(1-methylpropyl)- [ACD/Index Name]
1-(butan-2-yl)-4-methylbenzene
1-methyl-4-(1-methylpropyl)benzene
1-METHYL-4-(SEC-BUTYL)BENZENE
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1141 (estimated with error: 55) NIST Spectra mainlib_155402
      1100 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 1595160; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Matisova, E.; Kovacicova, E.; Ha, P.T.; Kolek, E.; Engewald, W., Identification of alkylbenzenes up to C12 by capillary gas chromatography-mass spectrometry. II. Retention indices on OV-101 columns and retention-molecular structure correlations, J. Chromatogr., 475, 1989, 113-123.) NIST Spectra nist ri
      1088.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 1595160; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Macak, J.; Nabivach, V.; Buryan, P.; Sindler, S., Dependence of retention indices of alkylbenzenes on their molecular structure, J. Chromatogr., 234, 1982, 285-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 1595160; Active phase: Squalane; Data type: Kovats RI; Authors: Nabivach, V.M.; Bur'yan, P.; Matsak, I., Retention indices of aromatic hydrocarbons on a squalane capillary column, Zh. Anal. Khim., 33(7), 1978, 1108-1113, In original 1416-1422.) NIST Spectra nist ri
      1091 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 96 C; CAS no: 1595160; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Macak, J.; Nabivach, V.; Buryan, P.; Sindler, S., Dependence of retention indices of alkylbenzenes on their molecular structure, J. Chromatogr., 234, 1982, 285-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 96 C; CAS no: 1595160; Active phase: Squalane; Data type: Kovats RI; Authors: Nabivach, V.M.; Bur'yan, P.; Matsak, I., Retention indices of aromatic hydrocarbons on a squalane capillary column, Zh. Anal. Khim., 33(7), 1978, 1108-1113, In original 1416-1422.) NIST Spectra nist ri
      1315.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 1595160; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Doring, C.E.; Estel, D.; Fischer, R., Kapillar-gaschromatographische Charakterisierung von C10-bis C12-Aromaten, J. Prakt. Chem., 316, 1974, 1-12.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1100 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 52 m; Column type: Capillary; Description: 70 - 160 C at 1.5 deg/min; 160 - 280 C at 15 deg/min 15 min at 280 C; CAS no: 1595160; Active phase: OV-101; Carrier gas: H2; Phase thickness: 0.38 um; Data type: Normal alkane RI; Authors: Matisova, E.; Juranyiova, E.; Kuran, P.; Brandsteterova, E.; Kocan, A.; Holotik, S., Analysis of multicomponent mixtures by high-resolution capillary gas chromatography and combined gas chromatography-mass spectrometry. I. Aromatics in a hydrocarbon matrix, J. Chromatogr., 552, 1991, 301-312., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1595160; Active phase: SE-30; Data type: Normal alkane RI; Authors: Xiuhua, Zh.; Zhang, L.; Che, X., Prediction of the Kovats retention indexes of polysubstituted alkylbenzenes, Chin. J. Chromatogr., 14(4), 1996, 244-248.) NIST Spectra nist ri
      1315 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 1595160; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Sutter, J.M.; Peterson, T.A.; Jurs, P.C., Prediction of gas chromatographic retention indices of alkylbenzenes, Anal. Chim. Acta., 342, 1997, 113-122., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1595160; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ivanciuc, O.; Ivanciuc, T.; Klein, D.J.; Seitz, W.A.; Balaban, A.T., Quantitative structure-retention relationships for gas chromatographic retention indices of alkylbenzenes with molecular graph descriptors, SAR & QSAR Environ. Res., 11, 2001, 419-452.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 195.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.4±0.8 kJ/mol
Flash Point: 64.9±7.1 °C
Index of Refraction: 1.491
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1362.50
ACD/KOC (pH 5.5): 6097.57
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1362.50
ACD/KOC (pH 7.4): 6097.57
Polar Surface Area: 0 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 172.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.384  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.36
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2789 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-002  atm-m3/mole
   Group Method:   1.86E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.594E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -0.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.8867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3859
   Biowin6 (MITI Non-Linear Model):   0.4414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1319
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0884
     BioHC Half-Life (days)     :  12.2567

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  46.8 Pa (0.351 mm Hg)
  Log Koa (Koawin est  ): 4.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-008 
       Octanol/air (Koa) model:  1.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-006 
       Mackay model           :  5.13E-006 
       Octanol/air (Koa) model:  9.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1311 E-12 cm3/molecule-sec
      Half-Life =     1.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.755 (BCF = 569.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.0186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.281  hours
    Half-Life from Model Lake :      116.1  hours   (4.836 days)

 Removal In Wastewater Treatment:
    Total removal:              91.60  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    37.15  percent
    Total to Air:               54.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.58            25.3         1000       
   Water     11.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  8.46            8.1e+003     0          
     Persistence Time: 679 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.384  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.36
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2789 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-002  atm-m3/mole
   Group Method:   1.86E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.594E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -0.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.8867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3859
   Biowin6 (MITI Non-Linear Model):   0.4414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1319
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0884
     BioHC Half-Life (days)     :  12.2567

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  46.8 Pa (0.351 mm Hg)
  Log Koa (Koawin est  ): 4.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-008 
       Octanol/air (Koa) model:  1.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-006 
       Mackay model           :  5.13E-006 
       Octanol/air (Koa) model:  9.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1311 E-12 cm3/molecule-sec
      Half-Life =     1.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.755 (BCF = 569.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.0186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.281  hours
    Half-Life from Model Lake :      116.1  hours   (4.836 days)

 Removal In Wastewater Treatment:
    Total removal:              91.60  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    37.15  percent
    Total to Air:               54.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.58            25.3         1000       
   Water     11.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  8.46            8.1e+003     0          
     Persistence Time: 679 hr

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