ChemSpider 2D Image | 4-(Phenylsulfanyl)-2,3-dihydrothiophene 1,1-dioxide | C10H10O2S2

4-(Phenylsulfanyl)-2,3-dihydrothiophene 1,1-dioxide

  • Molecular FormulaC10H10O2S2
  • Average mass226.315 Da
  • Monoisotopic mass226.012222 Da
  • ChemSpider ID3415194

More details:

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

1,1-Dioxyde de 4-(phénylsulfanyl)-2,3-dihydrothiophène [French] [ACD/IUPAC Name]
4-(Phenylsulfanyl)-2,3-dihydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
4-(Phenylsulfanyl)-2,3-dihydrothiophene 1,1-dioxide [ACD/IUPAC Name]
Thiophene, 2,3-dihydro-4-(phenylthio)-, 1,1-dioxide [ACD/Index Name]
20583-25-9 [RN]
3-phenylthio-4,5-dihydrothiophene-1,1-dione
4-(phenylthio)-2,3-dihydrothiophene 1,1-dioxide
4-phenylsulfanyl-2,3-dihydrothiophene 1,1-dioxide
AC1N5V02
AGN-PC-0L76CT
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 422.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 209.2±28.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 59.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.28
    ACD/KOC (pH 5.5): 171.49
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.28
    ACD/KOC (pH 7.4): 171.49
    Polar Surface Area: 68 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 56.7±5.0 dyne/cm
    Molar Volume: 164.1±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-005  (Modified Grain method)
    Subcooled liquid VP: 9.88E-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):  2168
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1073.6 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 :   8.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -5.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7679
   Biowin2 (Non-Linear Model)     :   0.8312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1256
   Biowin6 (MITI Non-Linear Model):   0.0519
 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):  0.0132 Pa (9.88E-005 mm Hg)
  Log Koa (Koawin est  ): 6.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  1.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00816 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.00013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9409 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 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): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1474
      Log Koc:  3.168 

 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 = 0.352 (BCF = 2.251)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+004  hours   (424.8 days)
    Half-Life from Model Lake : 1.114E+005  hours   (4640 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.146           2.2          1000       
   Water     42.7            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 690 hr

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