ChemSpider 2D Image | (Chlorosulfanyl)ethane | C2H5ClS

(Chlorosulfanyl)ethane

  • Molecular FormulaC2H5ClS
  • Average mass96.579 Da
  • Monoisotopic mass95.980049 Da
  • ChemSpider ID13328134

More details:






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

(Chlorosulfanyl)ethane [ACD/IUPAC Name]
(Chlorosulfanyl)éthane [French] [ACD/IUPAC Name]
(Chlorsulfanyl)ethan [German] [ACD/IUPAC Name]
Ethanesulfenyl chloride [ACD/Index Name]
1496-75-9 [RN]
ethylsulfenyl chloride

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 90.3±9.0 °C at 760 mmHg
Vapour Pressure: 64.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: 21.7±15.9 °C
Index of Refraction: 1.468
Molar Refractivity: 24.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.49
ACD/KOC (pH 5.5): 280.81
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.49
ACD/KOC (pH 7.4): 280.81
Polar Surface Area: 25 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 86.9±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  84.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  715.7
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9757.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -0.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7016
   Biowin2 (Non-Linear Model)     :   0.8372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9858  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4747
   Biowin6 (MITI Non-Linear Model):   0.5465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  1.09E+004 Pa (82.1 mm Hg)
  Log Koa (Koawin est  ): 3.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-010 
       Octanol/air (Koa) model:  3.26E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.9E-009 
       Mackay model           :  2.19E-008 
       Octanol/air (Koa) model:  2.61E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4525 E-12 cm3/molecule-sec
      Half-Life =     1.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.59E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 1.304 (BCF = 20.16)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.00733 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.081  hours
    Half-Life from Model Lake :       94.2  hours   (3.925 days)

 Removal In Wastewater Treatment:
    Total removal:              74.55  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:               72.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.7            34.4         1000       
   Water     48.1            360          1000       
   Soil      31.8            720          1000       
   Sediment  0.395           3.24e+003    0          
     Persistence Time: 131 hr




                    

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