ChemSpider 2D Image | O-Ethyl allylthiocarbamate | C6H11NOS

O-Ethyl allylthiocarbamate

  • Molecular FormulaC6H11NOS
  • Average mass145.223 Da
  • Monoisotopic mass145.056137 Da
  • ChemSpider ID2297354

More details:

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

817-97-0 [RN]
Allylcarbamothioate de O-éthyle [French] [ACD/IUPAC Name]
Carbamothioic acid, N-2-propen-1-yl-, O-ethyl ester [ACD/Index Name]
O-Ethyl allylcarbamothioate [ACD/IUPAC Name]
O-Ethyl allylthiocarbamate
O-Ethyl-allylcarbamothioat [German] [ACD/IUPAC Name]
BG2QL44T7C
Carbamic acid, N-allylthio-, O-ethyl ester
Carbamothioic acid, 2-propenyl-, O-ethyl ester
Carbamothioic acid, 2-propenyl-, O-ethyl ester (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1756412 [DBID]
NSC 203343 [DBID]
NSC203343 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1195 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 120 min; CAS no: 817970; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Breme K.; Fernandez X.; Meierhenrich U.J.; Brevard H.; Joulain D., Identification of New, Odor-Active Thiocarbamates in Cress Extracts and Structure-Activity Studies on Synthesized Homologues, J. Agric. Food Chem., 55, 2007, 1932-1938.) NIST Spectra nist ri
      1979 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 120 min; CAS no: 817970; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Breme K.; Fernandez X.; Meierhenrich U.J.; Brevard H.; Joulain D., Identification of New, Odor-Active Thiocarbamates in Cress Extracts and Structure-Activity Studies on Synthesized Homologues, J. Agric. Food Chem., 55, 2007, 1932-1938.) 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: 170.0±33.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 56.6±25.4 °C
Index of Refraction: 1.503
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 135.31
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.67
ACD/KOC (pH 7.4): 135.31
Polar Surface Area: 53 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 142.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.218  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2036
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -3.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7580
   Biowin2 (Non-Linear Model)     :   0.8761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8315  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8318  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3544
   Biowin6 (MITI Non-Linear Model):   0.4295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5879
 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):  26.8 Pa (0.201 mm Hg)
  Log Koa (Koawin est  ): 5.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-006 
       Mackay model           :  8.96E-006 
       Octanol/air (Koa) model:  8.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1596 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.664
      Log Koc:  0.425 

 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 = 0.736 (BCF = 5.439)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      163.8  hours   (6.825 days)
    Half-Life from Model Lake :       1888  hours   (78.66 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.278           2.23         1000       
   Water     33.8            360          1000       
   Soil      65.9            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 398 hr

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