ChemSpider 2D Image | O,S-Dimethyl carbonothioate | C3H6O2S

O,S-Dimethyl carbonothioate

  • Molecular FormulaC3H6O2S
  • Average mass106.144 Da
  • Monoisotopic mass106.008850 Da
  • ChemSpider ID13443455

More details:

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

Carbonothioate de O,S-diméthyle [French] [ACD/IUPAC Name]
Carbonothioic acid, O,S-dimethyl ester [ACD/Index Name]
O,S-Dimethyl carbonothioate [ACD/IUPAC Name]
O,S-Dimethylcarbonothioat [German] [ACD/IUPAC Name]
38103-95-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 118.5±23.0 °C at 760 mmHg
Vapour Pressure: 16.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 40.3±10.6 °C
Index of Refraction: 1.451
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 69.11
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 69.11
Polar Surface Area: 52 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 95.5±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.699e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42910 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.192E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -2.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3972
   Biowin6 (MITI Non-Linear Model):   0.3776
 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):  1.72E+003 Pa (12.9 mm Hg)
  Log Koa (Koawin est  ): 2.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-009 
       Octanol/air (Koa) model:  1.43E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-008 
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  1.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7752 E-12 cm3/molecule-sec
      Half-Life =     6.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.254
      Log Koc:  0.917 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000221 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.781  hours
    Half-Life from Model Lake :      127.6  hours   (5.318 days)

 Removal In Wastewater Treatment:
    Total removal:              11.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:                9.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20              145          1000       
   Water     44.6            360          1000       
   Soil      35.3            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 217 hr

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