ChemSpider 2D Image | 3-Phenyl-2,5-dihydrothiophene 1,1-dioxide | C10H10O2S

3-Phenyl-2,5-dihydrothiophene 1,1-dioxide

  • Molecular FormulaC10H10O2S
  • Average mass194.250 Da
  • Monoisotopic mass194.040146 Da
  • ChemSpider ID1449112

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

1,1-Dioxyde de 3-phényl-2,5-dihydrothiophène [French] [ACD/IUPAC Name]
3-Phenyl-2,5-dihydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3-Phenyl-2,5-dihydrothiophene 1,1-dioxide [ACD/IUPAC Name]
Thiophene, 2,5-dihydro-3-phenyl-, 1,1-dioxide [ACD/Index Name]
3-phenyl-2,5-dihydro-1??-thiophene-1,1-dione
3-phenyl-2,5-dihydro-1λ6-thiophene-1,1-dione
3-Phenyl-2,5-dihydro-thiophene 1,1-dioxide
3-phenyl-3-sulfolene
57465-40-4 [RN]
AC1LYEQO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02242333 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 403.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 261.7±21.4 °C
    Index of Refraction: 1.602
    Molar Refractivity: 51.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.98
    ACD/KOC (pH 5.5): 93.61
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.98
    ACD/KOC (pH 7.4): 93.61
    Polar Surface Area: 43 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 150.8±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00014  (Modified Grain method)
    Subcooled liquid VP: 0.000662 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):  3538
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2445.9 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 :   1.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -5.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7832
   Biowin2 (Non-Linear Model)     :   0.8859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7919  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2210
   Biowin6 (MITI Non-Linear Model):   0.1213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2636
 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):  0.0883 Pa (0.000662 mm Hg)
  Log Koa (Koawin est  ): 6.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  6.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  5.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0582 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.00197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  815.7
      Log Koc:  2.912 

 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 = 0.311 (BCF = 2.047)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4274  hours   (178.1 days)
    Half-Life from Model Lake : 4.674E+004  hours   (1947 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0377          0.277        1000       
   Water     40.9            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0894          3.24e+003    0          
     Persistence Time: 369 hr

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