ChemSpider 2D Image | O-Methyl ethanethioate | C3H6OS

O-Methyl ethanethioate

  • Molecular FormulaC3H6OS
  • Average mass90.144 Da
  • Monoisotopic mass90.013931 Da
  • ChemSpider ID453446

More details:

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

21119-13-1 [RN]
Éthanethioate de O-méthyle [French] [ACD/IUPAC Name]
Ethanethioic acid, O-methyl ester [ACD/Index Name]
O-Methyl ethanethioate [ACD/IUPAC Name]
O-Methyl-ethanthioat [German] [ACD/IUPAC Name]
1534-08-3 [RN]
1736663 [Beilstein]
AC1LAT6T
AGN-PC-0JS94H
methoxythiocarbonyl methyl
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 65.9±23.0 °C at 760 mmHg
    Vapour Pressure: 166.8±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 29.5±3.0 kJ/mol
    Flash Point: -6.3±22.6 °C
    Index of Refraction: 1.471
    Molar Refractivity: 25.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.61
    ACD/KOC (pH 5.5): 87.29
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.61
    ACD/KOC (pH 7.4): 87.29
    Polar Surface Area: 41 Å2
    Polarizability: 9.9±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 89.4±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  106.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  28.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.023e+004
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5068.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -1.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0000  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4448
   Biowin6 (MITI Non-Linear Model):   0.4906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  3.59E+003 Pa (26.9 mm Hg)
  Log Koa (Koawin est  ): 2.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-010 
       Octanol/air (Koa) model:  6.81E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-008 
       Mackay model           :  6.69E-008 
       Octanol/air (Koa) model:  5.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3056 E-12 cm3/molecule-sec
      Half-Life =     8.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.86E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000733 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.727  hours
    Half-Life from Model Lake :      98.45  hours   (4.102 days)

 Removal In Wastewater Treatment:
    Total removal:              25.29  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.42  percent
    Total to Air:               23.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.1            197          1000       
   Water     45.5            360          1000       
   Soil      21.3            720          1000       
   Sediment  0.0898          3.24e+003    0          
     Persistence Time: 166 hr

    Click to predict properties on the Chemicalize site


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