ChemSpider 2D Image | 1-Chloro-4-ethylbenzene | C8H9Cl

1-Chloro-4-ethylbenzene

  • Molecular FormulaC8H9Cl
  • Average mass140.610 Da
  • Monoisotopic mass140.039276 Da
  • ChemSpider ID21242799

More details:

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

1-Chlor-4-ethylbenzol [German] [ACD/IUPAC Name]
1-Chloro-4-ethylbenzene [ACD/IUPAC Name]
1-Chloro-4-éthylbenzène [French] [ACD/IUPAC Name]
210-763-3 [EINECS]
622-98-0 [RN]
Benzene, 1-chloro-4-ethyl- [ACD/Index Name]
"BENZENE, 1-CHLORO-4-ETHYL-"
"BENZENE, 1-CHLORO-4-ETHYL-"|1-CHLORO-4-ETHYLBENZENE
(4-Chlorophenyl)acetonitrile [ACD/IUPAC Name]
(p-chlorophenyl)ethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00040855 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L07931
  • Gas Chromatography

    • Retention Index (Kovats):

      1073 (estimated with error: 72) NIST Spectra mainlib_3724
      1055 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 140 C; CAS no: 622980; Active phase: E-301; Data type: Kovats RI; Authors: Skobeleva, V.D.; Shevchenko, N.A., Characteristics of gas-chromatographic separation and dissolution of chloroethylbenzenes in standard liquid phases, Zh. Anal. Khim., 31, 1976, 1551-1554.) NIST Spectra nist ri
      1067 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 622980; Active phase: E-301; Data type: Kovats RI; Authors: Skobeleva, V.D.; Shevchenko, N.A., Characteristics of gas-chromatographic separation and dissolution of chloroethylbenzenes in standard liquid phases, Zh. Anal. Khim., 31, 1976, 1551-1554.) NIST Spectra nist ri
      1455 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 622980; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Silanized white support; Data type: Kovats RI; Authors: Vernon, F.; Suratman, J.B., The retention index system applied to alkylbenzenes and monosubstituted derivatives, Chromatographia, 17(11), 1983, 600-604.) NIST Spectra nist ri
      1460 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 4 m; Column type: Packed; Start T: 150 C; CAS no: 622980; Active phase: PEG-20M; Substrate: Chromaton N AW DMCS; Data type: Kovats RI; Authors: Skobeleva, V.D.; Shevchenko, N.A., Characteristics of gas-chromatographic separation and dissolution of chloroethylbenzenes in standard liquid phases, Zh. Anal. Khim., 31, 1976, 1551-1554.) NIST Spectra nist ri
      1495 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 4 m; Column type: Packed; Start T: 170 C; CAS no: 622980; Active phase: PEG-20M; Substrate: Chromaton N AW DMCS; Data type: Kovats RI; Authors: Skobeleva, V.D.; Shevchenko, N.A., Characteristics of gas-chromatographic separation and dissolution of chloroethylbenzenes in standard liquid phases, Zh. Anal. Khim., 31, 1976, 1551-1554.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1028 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 622980; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Interpretation of Gas Chromatographic Retention Indices in estimation of Structures of Isomeric Products of Radical Chlorinating of Alkyl Arenes, Zh. Org. Khim., 37(2), 2001, 283-293, In original 283-293.) NIST Spectra nist ri
      1031 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 622980; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 184.4±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 60.0±5.9 °C
Index of Refraction: 1.518
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 299.29
ACD/KOC (pH 5.5): 2060.57
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 299.29
ACD/KOC (pH 7.4): 2060.57
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 134.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.779  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -62.6 deg C
    BP  (exp database):  184.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  60.41
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-003  atm-m3/mole
   Group Method:   7.56E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.386E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -0.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5529
   Biowin2 (Non-Linear Model)     :   0.3950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2776
   Biowin6 (MITI Non-Linear Model):   0.2014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1493
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  94.5 Pa (0.709 mm Hg)
  Log Koa (Koawin est  ): 4.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-008 
       Octanol/air (Koa) model:  4.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-006 
       Mackay model           :  2.54E-006 
       Octanol/air (Koa) model:  3.93E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7724 E-12 cm3/molecule-sec
      Half-Life =     3.858 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 2.130 (BCF = 135)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.00756 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.302  hours
    Half-Life from Model Lake :      113.6  hours   (4.735 days)

 Removal In Wastewater Treatment:
    Total removal:              77.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    11.88  percent
    Total to Air:               65.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.29            92.6         1000       
   Water     17.7            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 452 hr

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