ChemSpider 2D Image | 1,3-Bis(2-chloroethylthio)propane | C7H14Cl2S2

1,3-Bis(2-chloroethylthio)propane

  • Molecular FormulaC7H14Cl2S2
  • Average mass233.222 Da
  • Monoisotopic mass231.991394 Da
  • ChemSpider ID455443

More details:

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

1,3-Bis(2-chloroethylthio)propane
1,3-Bis[(2-chlorethyl)sulfanyl]propan [German] [ACD/IUPAC Name]
1,3-Bis[(2-chloroethyl)sulfanyl]propane [ACD/IUPAC Name]
1,3-Bis[(2-chloroéthyl)sulfanyl]propane [French] [ACD/IUPAC Name]
Propane, 1,3-bis[(2-chloroethyl)thio]- [ACD/Index Name]
1,3-Bis(2-chloroethylthio)-n-propane
63905-10-2 [RN]

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1669 (estimated with error: 89) NIST Spectra mainlib_289536

    • Retention Index (Normal Alkane):

      1811 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 63905102; Active phase: 5 % Phenyl methyl siloxane; Data type: Normal alkane RI; Authors: OPCW, Conference of the States Parties C-I/DEC.64 (22 May 1997), 1997.) NIST Spectra nist ri

    • Retention Index (Linear):

      1811 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 63905102; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 150.6±20.9 °C
Index of Refraction: 1.530
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 348.40
ACD/KOC (pH 5.5): 2297.34
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 348.40
ACD/KOC (pH 7.4): 2297.34
Polar Surface Area: 51 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 194.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    Subcooled liquid VP: 0.00123 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.31
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-006  atm-m3/mole
   Group Method:   6.58E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.899E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -3.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4137
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3664
   Biowin6 (MITI Non-Linear Model):   0.0774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9887
 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):  0.164 Pa (0.00123 mm Hg)
  Log Koa (Koawin est  ): 7.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  5.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00066 
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.000449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8531 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3179
      Log Koc:  3.502 

 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 = 1.978 (BCF = 95.09)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.359E+005  hours   (5662 days)
    Half-Life from Model Lake : 1.483E+006  hours   (6.177E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0426          8.9          1000       
   Water     12.4            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.858           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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