ChemSpider 2D Image | Divinyl sulfone | C4H6O2S

Divinyl sulfone

  • Molecular FormulaC4H6O2S
  • Average mass118.154 Da
  • Monoisotopic mass118.008850 Da
  • ChemSpider ID6251

More details:






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

Divinyl sulfone
(Ethenylsulfonyl)ethen [German]
(ethenylsulfonyl)ethene
(Vinylsulfonyl)ethen [German] [ACD/IUPAC Name]
(Vinylsulfonyl)ethene [ACD/IUPAC Name]
(Vinylsulfonyl)éthène [French] [ACD/IUPAC Name]
1,1'-sulfonyldiethene
1,1'-sulfonyldiethylene
1,1'-Sulphonylbisethene
201-057-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00008623 [DBID]
43920_FLUKA [DBID]
AI3-26598 [DBID]
BRN 1071329 [DBID]
CCRIS 4349 [DBID]
HSDB 2028 [DBID]
NSC 18590 [DBID]
NSC18590 [DBID]
NSC57304 [DBID]
TL 797 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 234.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 102.8±0.0 °C
Index of Refraction: 1.459
Molar Refractivity: 28.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 51.34
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 51.34
Polar Surface Area: 43 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 105.8±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0618  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -26 deg C
    BP  (exp database):  234.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.222e+005
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2465e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.324E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -2.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3978
   Biowin6 (MITI Non-Linear Model):   0.3287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 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):  7.83 Pa (0.0587 mm Hg)
  Log Koa (Koawin est  ): 2.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  4.86E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  3.89E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6000 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.440 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): 2.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.44
      Log Koc:  1.289 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.07  hours
    Half-Life from Model Lake :      244.6  hours   (10.19 days)

 Removal In Wastewater Treatment:
    Total removal:               4.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            4.59         1000       
   Water     50              360          1000       
   Soil      48.7            720          1000       
   Sediment  0.0919          3.24e+003    0          
     Persistence Time: 263 hr




                    

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