ChemSpider 2D Image | 2-chloroethyl butyl sulfide | C6H13ClS

2-chloroethyl butyl sulfide

  • Molecular FormulaC6H13ClS
  • Average mass152.685 Da
  • Monoisotopic mass152.042648 Da
  • ChemSpider ID106646

More details:

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

1-((2-Chloroethyl)thio)butane
1-[(2-Chlorethyl)sulfanyl]butan [German] [ACD/IUPAC Name]
1-[(2-Chloroethyl)sulfanyl]butane [ACD/IUPAC Name]
1-[(2-Chloroéthyl)sulfanyl]butane [French] [ACD/IUPAC Name]
2-chloroethyl butyl sulfide
4303-40-6 [RN]
Butane, 1-((2-chloroethyl)thio)-
Butane, 1-[(2-chloroethyl)thio]- [ACD/Index Name]
butyl 2-chloroethyl sulfide
4664-55-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 199.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 78.1±17.0 °C
Index of Refraction: 1.470
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.75
ACD/KOC (pH 5.5): 1037.51
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.75
ACD/KOC (pH 7.4): 1037.51
Polar Surface Area: 25 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 152.9±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.426  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  154.5
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-004  atm-m3/mole
   Group Method:   8.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.539E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -1.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6719
   Biowin2 (Non-Linear Model)     :   0.6967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9869  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7959  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5065
   Biowin6 (MITI Non-Linear Model):   0.4123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5541
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  51.9 Pa (0.389 mm Hg)
  Log Koa (Koawin est  ): 4.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-008 
       Octanol/air (Koa) model:  9.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-006 
       Mackay model           :  4.63E-006 
       Octanol/air (Koa) model:  7.71E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4492 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.36E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 1.716 (BCF = 51.98)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.408  hours
    Half-Life from Model Lake :      206.2  hours   (8.593 days)

 Removal In Wastewater Treatment:
    Total removal:              11.06  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.77  percent
    Total to Air:                4.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             15.6         1000       
   Water     21.9            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.477           3.24e+003    0          
     Persistence Time: 435 hr

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