ChemSpider 2D Image | Methoxycarbonyl methyl disulfide | C3H6O2S2

Methoxycarbonyl methyl disulfide

  • Molecular FormulaC3H6O2S2
  • Average mass138.208 Da
  • Monoisotopic mass137.980927 Da
  • ChemSpider ID2284775

More details:

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

[(Methoxycarbonyl)disulfanyl]methan [German] [ACD/IUPAC Name]
[(Methoxycarbonyl)disulfanyl]methane [ACD/IUPAC Name]
[(Méthoxycarbonyl)disulfanyl]méthane [French] [ACD/IUPAC Name]
Methane, [(methoxycarbonyl)dithio]- [ACD/Index Name]
Methoxycarbonyl methyl disulfide
55048-60-7 [RN]
CARBONO(DITHIOPEROXOIC) ACID DIMETHYL ESTER
Carbono(dithioperoxoic) acid, dimethyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 183.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 78.4±10.6 °C
Index of Refraction: 1.528
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.02
ACD/KOC (pH 5.5): 181.10
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.02
ACD/KOC (pH 7.4): 181.10
Polar Surface Area: 77 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 109.5±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.744  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6966
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4207.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -1.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6818
   Biowin2 (Non-Linear Model)     :   0.7401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8938  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3018
   Biowin6 (MITI Non-Linear Model):   0.1939
 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):  90.1 Pa (0.676 mm Hg)
  Log Koa (Koawin est  ): 3.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-008 
       Octanol/air (Koa) model:  3.28E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-006 
       Mackay model           :  2.66E-006 
       Octanol/air (Koa) model:  2.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.2784 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.93E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.22
      Log Koc:  1.182 

 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 = 0.280 (BCF = 1.907)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000341 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.218  hours
    Half-Life from Model Lake :      133.7  hours   (5.57 days)

 Removal In Wastewater Treatment:
    Total removal:              15.21  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.62  percent
    Total to Air:               13.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.678           1.13         1000       
   Water     52.7            360          1000       
   Soil      46.6            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 161 hr

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