ChemSpider 2D Image | ethylene-1,2-dithiolate | C2H2S2

ethylene-1,2-dithiolate

  • Molecular FormulaC2H2S2
  • Average mass90.168 Da
  • Monoisotopic mass89.960884 Da
  • ChemSpider ID14124534

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(E)-1,2-Ethenbis(thiolat) [German] [ACD/IUPAC Name]
(E)-1,2-Ethenebis(thiolate) [ACD/IUPAC Name]
(E)-1,2-Éthènebis(thiolate) [French] [ACD/IUPAC Name]
1,2-Ethenedithiol, ion(2-), (E)- [ACD/Index Name]
ethylene-1,2-dithiolate

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

Density:
Boiling Point: 133.0±35.0 °C at 760 mmHg
Vapour Pressure: 10.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 35.6±19.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 7.96
ACD/KOC (pH 5.5): 151.51
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 32.15
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.734e+004
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5131.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -1.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4503
   Biowin6 (MITI Non-Linear Model):   0.4804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  536 Pa (4.02 mm Hg)
  Log Koa (Koawin est  ): 2.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-009 
       Octanol/air (Koa) model:  6.89E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-007 
       Mackay model           :  4.48E-007 
       Octanol/air (Koa) model:  5.51E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4000 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 129.0000 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.057 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.995 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.25E-007 (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 = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.000871 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.625  hours
    Half-Life from Model Lake :      98.23  hours   (4.093 days)

 Removal In Wastewater Treatment:
    Total removal:              28.24  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.38  percent
    Total to Air:               26.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.09            2.1          1000       
   Water     67.9            360          1000       
   Soil      29.9            720          1000       
   Sediment  0.136           3.24e+003    0          
     Persistence Time: 107 hr

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