ChemSpider 2D Image | 3-(Butylsulfonyl)-2,3-dihydrothiophene 1,1-dioxide | C8H14O4S2

3-(Butylsulfonyl)-2,3-dihydrothiophene 1,1-dioxide

  • Molecular FormulaC8H14O4S2
  • Average mass238.324 Da
  • Monoisotopic mass238.033356 Da
  • ChemSpider ID2988468

More details:

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

1,1-Dioxyde de 3-(butylsulfonyl)-2,3-dihydrothiophène [French] [ACD/IUPAC Name]
3-(Butylsulfonyl)-2,3-dihydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3-(Butylsulfonyl)-2,3-dihydrothiophene 1,1-dioxide [ACD/IUPAC Name]
Butyl 1,1-dioxido-2,3-dihydrothiophen-3-yl sulfone
Thiophene, 3-(butylsulfonyl)-2,3-dihydro-, 1,1-dioxide [ACD/Index Name]
(3S)-3-butylsulfonyl-2,3-dihydrothiophene 1,1-dioxide
3-(butane-1-sulfonyl)-2,3-dihydro-1??-thiophene-1,1-dione
3-butylsulfonyl-2,3-dihydrothiophene 1,1-dioxide
4-(butylsulfonyl)-4,5-dihydrothiophene-1,1-dione
53381-59-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 515.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 357.3±22.8 °C
    Index of Refraction: 1.532
    Molar Refractivity: 54.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.51
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.96
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.96
    Polar Surface Area: 85 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 49.0±5.0 dyne/cm
    Molar Volume: 176.0±5.0 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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-006  (Modified Grain method)
    Subcooled liquid VP: 6.08E-005 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):  5257
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0653e+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 :   2.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.251E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -7.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7425
   Biowin2 (Non-Linear Model)     :   0.8128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9709  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7730  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1964
   Biowin6 (MITI Non-Linear Model):   0.0530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  0.00811 Pa (6.08E-005 mm Hg)
  Log Koa (Koawin est  ): 7.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00037 
       Octanol/air (Koa) model:  1.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0132 
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7368 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.5
      Log Koc:  2.023 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.766E+005  hours   (1.569E+004 days)
    Half-Life from Model Lake : 4.109E+006  hours   (1.712E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0477          2.66         1000       
   Water     36.9            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 551 hr

    Click to predict properties on the Chemicalize site


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