ChemSpider 2D Image | 1,1-Dioxido-2,3-dihydro-3-thiophenyl benzoate | C11H10O4S

1,1-Dioxido-2,3-dihydro-3-thiophenyl benzoate

  • Molecular FormulaC11H10O4S
  • Average mass238.260 Da
  • Monoisotopic mass238.029984 Da
  • ChemSpider ID3019289

More details:

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

1,1-Dioxido-2,3-dihydro-3-thiophenyl benzoate [ACD/IUPAC Name]
1,1-Dioxido-2,3-dihydro-3-thiophenyl-benzoat [German] [ACD/IUPAC Name]
1,1-dioxido-2,3-dihydrothiophen-3-yl benzoate
3-Thiopheneol, 2,3-dihydro-, benzoate, 1,1-dioxide [ACD/Index Name]
Benzoate de 1,1-dioxydo-2,3-dihydro-3-thiophényle [French] [ACD/IUPAC Name]
(1,1-dioxo-2,3-dihydrothiophen-3-yl) benzoate
[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl] benzoate
1,1-dioxido-2,3-dihydro-3-thienyl benzoate
1,1-dioxo-2,3-dihydro-1??-thiophen-3-yl benzoate
1,1-dioxo-3-2,3-dihydrothienyl benzoate
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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: 446.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 223.9±28.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 58.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.33
    ACD/KOC (pH 5.5): 130.38
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.33
    ACD/KOC (pH 7.4): 130.38
    Polar Surface Area: 69 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 170.6±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-006  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  1.086e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9550.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.786E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -6.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9364
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8349  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4327
   Biowin6 (MITI Non-Linear Model):   0.2420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5214
 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):  0.0117 Pa (8.78E-005 mm Hg)
  Log Koa (Koawin est  ): 7.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  3.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00917 
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.000249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3558 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.934 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): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.7
      Log Koc:  2.344 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+005  hours   (6606 days)
    Half-Life from Model Lake :  1.73E+006  hours   (7.207E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.102           3.33         1000       
   Water     39.5            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0743          3.24e+003    0          
     Persistence Time: 510 hr

    Click to predict properties on the Chemicalize site


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