ChemSpider 2D Image | MFCD00192322 | C2H3D3S

MFCD00192322

  • Molecular FormulaC2H3D3S
  • Average mass65.152 Da
  • Monoisotopic mass65.037849 Da
  • ChemSpider ID121969

  • Non-standard isotope - Non-standard isotope

More details:

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

(Methyl sulfide)-1,1,1-d3
(Methylsulfanyl)(2H3)methan [German] [ACD/IUPAC Name]
(Methylsulfanyl)(2H3)methane [ACD/IUPAC Name]
(Méthylsulfanyl)(2H3)méthane [French] [ACD/IUPAC Name]
4752-12-9 [RN]
Dimethyl-1,1,1-d3 Sulfide
Methane-d3, (methylthio)- [ACD/Index Name]
Methyl (2H3)methyl sulfide
MFCD00192322
12/9/4752
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 29.5±3.0 °C at 760 mmHg
Vapour Pressure: 647.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.0±0.0 kJ/mol
Flash Point: -36.7±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 19.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.89
ACD/KOC (pH 5.5): 123.86
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.89
ACD/KOC (pH 7.4): 123.86
Polar Surface Area: 25 Å2
Polarizability: 7.7±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 75.5±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  42.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -107.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  479  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -98.3 deg C
    BP  (exp database):  37.3 deg C
    VP  (exp database):  5.02E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.249e+004
       log Kow used: 0.92 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.2e+004 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19986 mg/L
    Wat Sol (Exper. database match) =  22000.00
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-004  atm-m3/mole
   Group Method:   1.90E-003  atm-m3/mole
   Exper Database: 1.61E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.741E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -1.182  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7180
   Biowin2 (Non-Linear Model)     :   0.8934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0619  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7581  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5281
   Biowin6 (MITI Non-Linear Model):   0.6837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3624
     BioHC Half-Life (days)     :   2.3036

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.69E+004 Pa (502 mm Hg)
  Log Koa (Koawin est  ): 2.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E-011 
       Octanol/air (Koa) model:  3.1E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-009 
       Mackay model           :  3.59E-009 
       Octanol/air (Koa) model:  2.48E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8216 E-12 cm3/molecule-sec
      Half-Life =     2.799 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.6E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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:  0.00161 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.091  hours
    Half-Life from Model Lake :      77.99  hours   (3.25 days)

 Removal In Wastewater Treatment:
    Total removal:              40.59  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.19  percent
    Total to Air:               39.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.2            53.3         1000       
   Water     56.5            360          1000       
   Soil      15.1            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 120 hr

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