ChemSpider 2D Image | 1-Chloro-2-[(2-chloroethyl)sulfanyl](1-~14~C)ethane | C314CH8Cl2S

1-Chloro-2-[(2-chloroethyl)sulfanyl](1-14C)ethane

  • Molecular FormulaC314CH8Cl2S
  • Average mass161.070 Da
  • Monoisotopic mass159.975616 Da
  • ChemSpider ID8877461

  • Non-standard isotope - Non-standard isotope

More details:

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

1-Chlor-2-[(2-chlorethyl)sulfanyl](1-14C)ethan [German] [ACD/IUPAC Name]
1-Chloro-2-[(2-chloroethyl)sulfanyl](1-14C)ethane [ACD/IUPAC Name]
1-Chloro-2-[(2-chloroéthyl)sulfanyl](1-14C)éthane [French] [ACD/IUPAC Name]
Ethane-14C, 1-chloro-2-[(2-chloroethyl)thio]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.495
Molar Refractivity: 38.3±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 131.3±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.161  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13.5 deg C
    BP  (exp database):  216 deg C
    VP  (exp database):  1.10E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  605.3
       log Kow used: 2.41 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  684 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  425.68 mg/L
    Wat Sol (Exper. database match) =  684.00
       Exper. Ref:  SEIDELL,A (1941)

 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:   9.52E-007  atm-m3/mole
   Exper Database: 3.37E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.567E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -2.861  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.271
      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)    :   0.4387
   Biowin6 (MITI Non-Linear Model):   0.1643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9107
 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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 5.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  4.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  3.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8184 E-12 cm3/molecule-sec
      Half-Life =     1.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.155 (BCF = 14.29)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       23.2  hours
    Half-Life from Model Lake :      358.8  hours   (14.95 days)

 Removal In Wastewater Treatment:
    Total removal:               4.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.73  percent
    Total to Air:                1.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.65            32.8         1000       
   Water     23              900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 825 hr

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