ChemSpider 2D Image | Sulfolane | C4H8O2S

Sulfolane

  • Molecular FormulaC4H8O2S
  • Average mass120.170 Da
  • Monoisotopic mass120.024498 Da
  • ChemSpider ID29080

More details:



Featured data source



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

1,1-dioxothiolan
1,1-Dioxyde de tétrahydrothiophène [French] [ACD/IUPAC Name]
126-33-0 [RN]
2,3,4,5-Tetrahydrothiophene-1,1-dioxide
204-783-1 [EINECS]
5-17-01-00039 [Beilstein]
5-17-01-00039 (Beilstein Handbook Reference) [Beilstein]
Sulfolane [Wiki]
Tetrahydrothiofen-1,1-dioxid [Czech]
Tetrahydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
More...

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

88965_FLUKA [DBID]
AI3-09541 [DBID]
AIDS018248 [DBID]
AIDS-018248 [DBID]
BRN 0107765 [DBID]
CCRIS 2310 [DBID]
HSDB 122 [DBID]
NSC 46443 [DBID]
NSC46443 [DBID]
T22209_ALDRICH [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 285.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 165.6±0.0 °C
Index of Refraction: 1.486
Molar Refractivity: 27.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.77
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.95
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.95
Polar Surface Area: 43 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 95.3±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) =  -0.24
    Log Kow (Exper. database match) =  -0.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00409  (Modified Grain method)
    MP  (exp database):  27.6 deg C
    BP  (exp database):  285 deg C
    VP  (exp database):  6.20E-03 mm Hg at 0 deg C
    Subcooled liquid VP: 0.00431 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):  4.556e+005
       log Kow used: -0.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9286e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (exp database)
  Log Kaw used:  -3.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.7862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4336
   Biowin6 (MITI Non-Linear Model):   0.5007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 2.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  2.1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  1.68E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2785 E-12 cm3/molecule-sec
      Half-Life =     0.806 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000303 (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: -0.77 (expkow database)

 Volatilization from Water:
    Henry LC:  4.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      133.5  hours   (5.561 days)
    Half-Life from Model Lake :       1548  hours   (64.49 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            19.3         1000       
   Water     47.7            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 336 hr




                    

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