ChemSpider 2D Image | S,S-Dimethyl carbonodithioate | C3H6OS2

S,S-Dimethyl carbonodithioate

  • Molecular FormulaC3H6OS2
  • Average mass122.209 Da
  • Monoisotopic mass121.986008 Da
  • ChemSpider ID277261

More details:

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

1421112 [Beilstein]
1SVS1 [WLN]
617-931-9 [EINECS]
868-84-8 [RN]
Carbonodithioate de S,S-diméthyle [French] [ACD/IUPAC Name]
Carbonodithioic acid S,S-dimethyl ester
Carbonodithioic acid, S,S-dimethyl ester [ACD/Index Name]
S,S-Dimethyl carbonodithioate [ACD/IUPAC Name]
S,S-Dimethyl dithiocarbonate
S,S-Dimethylcarbonodithioat [German] [ACD/IUPAC Name]
More...

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

660191_ALDRICH [DBID]
NSC227849 [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: 154.6±9.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 51.4±8.8 °C
Index of Refraction: 1.532
Molar Refractivity: 32.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.78
ACD/KOC (pH 5.5): 136.90
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.78
ACD/KOC (pH 7.4): 136.90
Polar Surface Area: 68 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 103.1±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.316e+004
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -2.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.7813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3494
   Biowin6 (MITI Non-Linear Model):   0.2762
 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):  122 Pa (0.916 mm Hg)
  Log Koa (Koawin est  ): 3.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-008 
       Octanol/air (Koa) model:  8E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.87E-007 
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  6.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1152 E-12 cm3/molecule-sec
      Half-Life =     3.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.43E-006 (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 = 0.088 (BCF = 1.225)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.362  hours
    Half-Life from Model Lake :      194.8  hours   (8.118 days)

 Removal In Wastewater Treatment:
    Total removal:               5.77  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                3.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.93            82.4         1000       
   Water     42.7            360          1000       
   Soil      47.3            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 283 hr

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