ChemSpider 2D Image | Chloromethylmethyl sulfide | C4H8Cl2S

Chloromethylmethyl sulfide

  • Molecular FormulaC4H8Cl2S
  • Average mass159.077 Da
  • Monoisotopic mass157.972382 Da
  • ChemSpider ID13593691

More details:

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

1-Chlor-1-[(1-chlorethyl)sulfanyl]ethan [German] [ACD/IUPAC Name]
1-Chloro-1-[(1-chloroethyl)sulfanyl]ethane [ACD/IUPAC Name]
1-Chloro-1-[(1-chloroéthyl)sulfanyl]éthane [French] [ACD/IUPAC Name]
Chloromethylmethyl sulfide
Ethane, 1,1'-thiobis[1-chloro- [ACD/Index Name]
40709-87-3 [RN]
MFCD20621348

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

Density: 1.2±0.1 g/cm3
Boiling Point: 156.0±15.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 55.6±17.5 °C
Index of Refraction: 1.490
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.25
ACD/KOC (pH 5.5): 498.83
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.25
ACD/KOC (pH 7.4): 498.83
Polar Surface Area: 25 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 132.1±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  808.2
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1195.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.646E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -2.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4490
   Biowin2 (Non-Linear Model)     :   0.0495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1405
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3159
 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):  264 Pa (1.98 mm Hg)
  Log Koa (Koawin est  ): 4.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  6.35E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-007 
       Mackay model           :  9.09E-007 
       Octanol/air (Koa) model:  5.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2982 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193
      Log Koc:  2.286 

 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 = 1.042 (BCF = 11.01)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.58  hours
    Half-Life from Model Lake :      166.6  hours   (6.943 days)

 Removal In Wastewater Treatment:
    Total removal:              10.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.33  percent
    Total to Air:                7.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.47            19.3         1000       
   Water     25.5            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 537 hr

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