ChemSpider 2D Image | 2-chloroethyl ethylsulfide | C4H9ClS

2-chloroethyl ethylsulfide

  • Molecular FormulaC4H9ClS
  • Average mass124.632 Da
  • Monoisotopic mass124.011345 Da
  • ChemSpider ID12210

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

1-Chlor-2-(ethylsulfanyl)ethan [German] [ACD/IUPAC Name]
1-Chloro-2-(ethylsulfanyl)ethane [ACD/IUPAC Name]
1-Chloro-2-(éthylsulfanyl)éthane [French] [ACD/IUPAC Name]
211-742-1 [EINECS]
2-Chloroethyl Ethyl Sulfide
2-chloroethyl ethylsulfide
Ethane, 1-chloro-2- (ethylthio)-
Ethane, 1-chloro-2-(ethylthio)- [ACD/Index Name]
Sulfide, 2-chloroethyl ethyl (8CI)
[693-07-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

242640_ALDRICH [DBID]
BRN 0635672 [DBID]
HSDB 5744 [DBID]
MFCD00000979 [DBID]
NSC 10977 [DBID]
NSC10977 [DBID]
ZINC01712614 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 156.1±13.0 °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: 52.2±0.0 °C
Index of Refraction: 1.470
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.35
ACD/KOC (pH 5.5): 437.58
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.35
ACD/KOC (pH 7.4): 437.58
Polar Surface Area: 25 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 119.9±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  156.5 deg C
    VP  (exp database):  3.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1392
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1061.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-004  atm-m3/mole
   Group Method:   4.45E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.487E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -1.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5768
   Biowin2 (Non-Linear Model)     :   0.3512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7506  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4911
   Biowin6 (MITI Non-Linear Model):   0.4005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8198
 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):  453 Pa (3.4 mm Hg)
  Log Koa (Koawin est  ): 3.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E-009 
       Octanol/air (Koa) model:  1.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.39E-007 
       Mackay model           :  5.29E-007 
       Octanol/air (Koa) model:  1.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2117 E-12 cm3/molecule-sec
      Half-Life =     0.876 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.84E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 0.960 (BCF = 9.111)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.83  hours
    Half-Life from Model Lake :      266.3  hours   (11.09 days)

 Removal In Wastewater Treatment:
    Total removal:               4.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.28  percent
    Total to Air:                2.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            21           1000       
   Water     29              360          1000       
   Soil      68.5            720          1000       
   Sediment  0.123           3.24e+003    0          
     Persistence Time: 393 hr




                    

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