ChemSpider 2D Image | 3-(tert-butylsulfanyl)-2,3-dihydrothiophene 1,1-dioxide | C8H14O2S2

3-(tert-butylsulfanyl)-2,3-dihydrothiophene 1,1-dioxide

  • Molecular FormulaC8H14O2S2
  • Average mass206.326 Da
  • Monoisotopic mass206.043518 Da
  • ChemSpider ID3069983

More details:






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

1,1-Dioxyde de 3-[(2-méthyl-2-propanyl)sulfanyl]-2,3-dihydrothiophène [French] [ACD/IUPAC Name]
3-(tert-butylsulfanyl)-2,3-dihydrothiophene 1,1-dioxide
3-[(2-Methyl-2-propanyl)sulfanyl]-2,3-dihydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3-[(2-Methyl-2-propanyl)sulfanyl]-2,3-dihydrothiophene 1,1-dioxide [ACD/IUPAC Name]
Thiophene, 3-[(1,1-dimethylethyl)thio]-2,3-dihydro-, 1,1-dioxide [ACD/Index Name]
3-(tert-butylsulfanyl)-2,3-dihydro-1??-thiophene-1,1-dione
3-(tert-butylthio)-2,3-dihydrothiophene 1,1-dioxide
3-TERT-BUTYLSULFANYL-2,3-DIHYDROTHIOPHENE 1,1-DIOXIDE
4-(tert-butylthio)-4,5-dihydrothiophene-1,1-dione
53381-58-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 371.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 178.2±27.9 °C
    Index of Refraction: 1.543
    Molar Refractivity: 53.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.33
    ACD/KOC (pH 5.5): 115.36
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.33
    ACD/KOC (pH 7.4): 115.36
    Polar Surface Area: 68 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 42.1±5.0 dyne/cm
    Molar Volume: 170.7±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) =  0.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  297.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  76.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000713  (Modified Grain method)
        Subcooled liquid VP: 0.00219 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):  6592
           log Kow used: 0.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6248.4 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 :   3.02E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.936E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.92  (KowWin est)
      Log Kaw used:  -4.908  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.828
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4654
       Biowin2 (Non-Linear Model)     :   0.1619
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5311  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3966  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2117
       Biowin6 (MITI Non-Linear Model):   0.0568
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0355
     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):  0.292 Pa (0.00219 mm Hg)
      Log Koa (Koawin est  ): 5.828
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.03E-005 
           Octanol/air (Koa) model:  1.65E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000371 
           Mackay model           :  0.000821 
           Octanol/air (Koa) model:  1.32E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  76.2487 E-12 cm3/molecule-sec
          Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.683 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): 0.000596 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  275
          Log Koc:  2.439 
    
     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: 0.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       2786  hours   (116.1 days)
        Half-Life from Model Lake : 3.051E+004  hours   (1271 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.242           2.96         1000       
       Water     49.9            900          1000       
       Soil      49.8            1.8e+003     1000       
       Sediment  0.104           8.1e+003     0          
         Persistence Time: 600 hr
    
    
    
    
                        

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