ChemSpider 2D Image | Ethane, 1,2-bis(vinylthio)- | C6H10S2

Ethane, 1,2-bis(vinylthio)-

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID472269

More details:

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

{[2-(Vinylsulfanyl)ethyl]sulfanyl}ethen [German] [ACD/IUPAC Name]
{[2-(Vinylsulfanyl)ethyl]sulfanyl}ethene [ACD/IUPAC Name]
{[2-(Vinylsulfanyl)éthyl]sulfanyl}éthène [French] [ACD/IUPAC Name]
1-([2-(Vinylsulfanyl)ethyl]sulfanyl)ethylene
Ethane, 1,2-bis(vinylthio)-
Ethene, 1,1'-[1,2-ethanediylbis(thio)]bis- [ACD/Index Name]
1,2-bisvinylthioethane

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

Density: 1.0±0.1 g/cm3
Boiling Point: 224.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 89.1±19.7 °C
Index of Refraction: 1.534
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.23
ACD/KOC (pH 5.5): 824.44
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.23
ACD/KOC (pH 7.4): 824.44
Polar Surface Area: 51 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 145.7±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.41  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  310.6
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  494.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.541E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -2.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4130
   Biowin6 (MITI Non-Linear Model):   0.3392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4469
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7155
     BioHC Half-Life (days)     :   5.1944

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  50 Pa (0.375 mm Hg)
  Log Koa (Koawin est  ): 5.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-008 
       Octanol/air (Koa) model:  4.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-006 
       Mackay model           :  4.8E-006 
       Octanol/air (Koa) model:  3.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9216 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.736 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 3.48E-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 = 1.468 (BCF = 29.36)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.317  hours
    Half-Life from Model Lake :      203.1  hours   (8.461 days)

 Removal In Wastewater Treatment:
    Total removal:               8.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.19  percent
    Total to Air:                4.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.459           3.33         1000       
   Water     23.3            360          1000       
   Soil      76              720          1000       
   Sediment  0.28            3.24e+003    0          
     Persistence Time: 414 hr

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