ChemSpider 2D Image | terbutol | C17H27NO2

terbutol

  • Molecular FormulaC17H27NO2
  • Average mass277.402 Da
  • Monoisotopic mass277.204193 Da
  • ChemSpider ID15172

More details:

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

17B625R8YT
1918-11-2 [RN]
2,6-Bis(1,1-dimethylethyl)-4-methylphenyl methylcarbamate
2,6-di-tert-butyl-4-methylphenyl methylcarbamate
2,6-Ditert-butyl-4-methylphenyl methylcarbamate
2,6-Di-tert-butyl-4-methylphenyl-methylcarbamat
4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate [ACD/IUPAC Name]
4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl-methylcarbamat [German] [ACD/IUPAC Name]
Méthylcarbamate de 4-méthyl-2,6-bis(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
MFCD00128031
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2056682 [DBID]
Caswell No. 294 [DBID]
EPA Pesticide Chemical Code 038801 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D1010
  • Gas Chromatography

    • Retention Index (Kovats):

      2026 (estimated with error: 89) NIST Spectra mainlib_23112, replib_289853
      1874 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 1918112; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1846 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1918112; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      1874 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 1918112; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri
      1909 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 4 min; Start time: 1 min; CAS no: 1918112; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Murayama, H.; Mukai, H.; Mitobe, H.; Moriyama, N., Simple method for determining trace pesticides in air using extraction disks, Anal. Sci., 16, 2000, 257-263.) NIST Spectra nist ri
      1871.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 75C =>10C/min =>200C(2min)=5C/min =>250C=> 10C/min =>290C (6.5min); CAS no: 1918112; Active phase: NB-5; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Sasano, R.; Hamada, T.; Kurano, M.; Furuno, M., On-line coupling of solid-phase extraction to gas chromatography with fast solvent vaporization and concentration in an open injector liner. Analysis of pesticides in aqueous samples, J. Chromatogr. A, 896, 2000, 41-49.) NIST Spectra nist ri
      1881 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 180 0C ^ 4 0C/min -> 270 0C; CAS no: 1918112; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suzuki, T.; Yaguchi, K.; Ohnishi, K.; Suga, T., Identification of degradation products of terbutol in environmental water from golf courses, J. Agric. Food Chem., 43, 1995, 1712-1717.) NIST Spectra nist ri

    • Retention Index (Linear):

      1851 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 1918112; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1898 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 1918112; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) 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: 334.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 156.0±27.9 °C
Index of Refraction: 1.492
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2182.23
ACD/KOC (pH 5.5): 8542.42
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2182.20
ACD/KOC (pH 7.4): 8542.33
Polar Surface Area: 38 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 285.5±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000245 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5133
       log Kow used: 5.28 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5515 mg/L
    Wat Sol (Exper. database match) =  7.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.809E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -5.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3818
   Biowin2 (Non-Linear Model)     :   0.0578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0403  (months      )
   Biowin4 (Primary Survey Model) :   3.2657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0394
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9520
 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):  0.0327 Pa (0.000245 mm Hg)
  Log Koa (Koawin est  ): 10.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  0.00485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00331 
       Mackay model           :  0.00729 
       Octanol/air (Koa) model:  0.28 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0073 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0053 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1833
      Log Koc:  3.263 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.891E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.241  days   
  Kb Half-Life at pH 7:      42.411  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.366 (BCF = 2321)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4134  hours   (172.2 days)
    Half-Life from Model Lake : 4.523E+004  hours   (1885 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.146           11.2         1000       
   Water     6.59            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  36.4            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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