ChemSpider 2D Image | 3-Vinyl-1,2-dithiine | C6H6S2

3-Vinyl-1,2-dithiine

  • Molecular FormulaC6H6S2
  • Average mass142.242 Da
  • Monoisotopic mass141.991089 Da
  • ChemSpider ID8394981

More details:

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

1,2-Dithiin, 3-ethenyl- [ACD/Index Name]
3-Vinyl-1,2-dithiin [German] [ACD/IUPAC Name]
3-Vinyl-1,2-dithiine [ACD/IUPAC Name]
3-Vinyl-1,2-dithiine [French] [ACD/IUPAC Name]
vinyldithiin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 232.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 156.9±21.4 °C
Index of Refraction: 1.741
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.87
ACD/KOC (pH 5.5): 405.34
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.87
ACD/KOC (pH 7.4): 405.34
Polar Surface Area: 51 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 110.8±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.167  (Modified Grain method)
    Subcooled liquid VP: 0.177 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):  147.2
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.123E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -0.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.7289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.1963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9699
     BioHC Half-Life (days)     :   9.3311

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  23.6 Pa (0.177 mm Hg)
  Log Koa (Koawin est  ): 3.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-007 
       Octanol/air (Koa) model:  1.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.59E-006 
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  1.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 408.8550 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.836 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 7.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.776 (BCF = 59.65)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00603 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.333  hours
    Half-Life from Model Lake :      114.5  hours   (4.772 days)

 Removal In Wastewater Treatment:
    Total removal:              71.61  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     5.14  percent
    Total to Air:               66.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.299           0.614        1000       
   Water     31.3            360          1000       
   Soil      67.6            720          1000       
   Sediment  0.796           3.24e+003    0          
     Persistence Time: 201 hr

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