ChemSpider 2D Image | methoxymethanedithioic acid | C2H4OS2

methoxymethanedithioic acid

  • Molecular FormulaC2H4OS2
  • Average mass108.183 Da
  • Monoisotopic mass107.970352 Da
  • ChemSpider ID16618

More details:

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

2042-42-4 [RN]
Carbonodithioic acid, O-methyl ester [ACD/Index Name]
Hydrogénocarbonodithioate de O-méthyle [French] [ACD/IUPAC Name]
methoxymethanedithioic acid
O-Methyl hydrogen carbonodithioate [ACD/IUPAC Name]
O-Methylhydrogencarbonodithioat [German] [ACD/IUPAC Name]
2667-20-1 [RN]
34520-64-4 [RN]
METHYL SULFANYLMETHANETHIOATE
MFCD01739957 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC4849 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 94.1±23.0 °C at 760 mmHg
Vapour Pressure: 54.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.0±3.0 kJ/mol
Flash Point: 10.7±22.6 °C
Index of Refraction: 1.563
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 86.9±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.264e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5225.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.111E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -3.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6960
   Biowin2 (Non-Linear Model)     :   0.8135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3907
   Biowin6 (MITI Non-Linear Model):   0.3594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  275 Pa (2.06 mm Hg)
  Log Koa (Koawin est  ): 3.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-008 
       Octanol/air (Koa) model:  7.35E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-007 
       Mackay model           :  8.74E-007 
       Octanol/air (Koa) model:  5.88E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3296 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-007 (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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      32.13  hours   (1.339 days)
    Half-Life from Model Lake :      437.7  hours   (18.24 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            7.7          1000       
   Water     47.7            360          1000       
   Soil      50.9            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 308 hr

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