ChemSpider 2D Image | Sulfolene | C4H6O2S


  • Molecular FormulaC4H6O2S
  • Average mass118.154 Da
  • Monoisotopic mass118.008850 Da
  • ChemSpider ID6253

More details:

Featured data source

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

1,1-Dioxyde de 2,5-dihydrothiophène [French] [ACD/IUPAC Name]
2,5-Dihydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
2,5-dihydrothiophene 1,1-dioxide [ACD/IUPAC Name]
2,5-dihydrothiophene dioxide
2,5-Dihydrothiophene, 1,1-dioxide
butadiene sulfone
Sulfolene [Wiki]

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

86160_FLUKA [DBID]
AI3-23457 [DBID]
AIDS018247 [DBID]
AIDS-018247 [DBID]
BRN 0107004 [DBID]
HSDB 2903 [DBID]
NCI-C04557 [DBID]
NSC 48532 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 299.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 188.4±16.9 °C
Index of Refraction: 1.527
Molar Refractivity: 27.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.83
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.83
Polar Surface Area: 43 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 88.6±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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Modified Grain method)
    MP  (exp database):  64.5 deg C
    Subcooled liquid VP: 0.313 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):  2.473e+005
       log Kow used: -0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4648e+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 :   4.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.361E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -3.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.308
      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)    :   0.4125
   Biowin6 (MITI Non-Linear Model):   0.4121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4490
 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):  41.7 Pa (0.313 mm Hg)
  Log Koa (Koawin est  ): 3.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-008 
       Octanol/air (Koa) model:  4.99E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-006 
       Mackay model           :  5.75E-006 
       Octanol/air (Koa) model:  3.99E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7251 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.953 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 4.17E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.59
      Log Koc:  1.334 

 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: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      150.1  hours   (6.256 days)
    Half-Life from Model Lake :       1729  hours   (72.05 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           1.02         1000       
   Water     48.7            360          1000       
   Soil      51.1            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 326 hr


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