ChemSpider 2D Image | 1,2-Dithiete | C2H2S2

1,2-Dithiete

  • Molecular FormulaC2H2S2
  • Average mass90.167 Da
  • Monoisotopic mass89.959793 Da
  • ChemSpider ID122516

More details:






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

1,2-Dithiet [German] [ACD/IUPAC Name]
1,2-Dithiete [ACD/Index Name] [ACD/IUPAC Name]
1,2-Dithiète [French] [ACD/IUPAC Name]
1,2-Dithietene
7092-01-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 45.8±23.0 °C at 760 mmHg
Vapour Pressure: 357.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.8±3.0 kJ/mol
Flash Point: -21.0±8.8 °C
Index of Refraction: 1.588
Molar Refractivity: 23.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 56 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 68.4±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5009
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9636.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.913E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4604
   Biowin6 (MITI Non-Linear Model):   0.5407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0946
     BioHC Half-Life (days)     :  12.4335

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.52E+003 Pa (11.4 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-008 
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.558 (BCF = 3.612)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000291 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      2.877  hours
    Half-Life from Model Lake :        111  hours   (4.625 days)

 Removal In Wastewater Treatment:
    Total removal:              13.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:               11.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.8            1e+005       1000       
   Water     34.1            360          1000       
   Soil      42              720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 264 hr




                    

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