ChemSpider 2D Image | 3-(tert-Butylsulfanyl)tetrahydrothiophene 1,1-dioxide | C8H16O2S2

3-(tert-Butylsulfanyl)tetrahydrothiophene 1,1-dioxide

  • Molecular FormulaC8H16O2S2
  • Average mass208.341 Da
  • Monoisotopic mass208.059174 Da
  • ChemSpider ID207245

More details:

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

1,1-Dioxyde de 3-[(2-méthyl-2-propanyl)sulfanyl]tétrahydrothiophène [French] [ACD/IUPAC Name]
3-(tert-Butylsulfanyl)tetrahydrothiophene 1,1-dioxide
3-[(2-Methyl-2-propanyl)sulfanyl]tetrahydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3-[(2-Methyl-2-propanyl)sulfanyl]tetrahydrothiophene 1,1-dioxide [ACD/IUPAC Name]
Thiophene, 3-[(1,1-dimethylethyl)thio]tetrahydro-, 1,1-dioxide [ACD/Index Name]
3-(tert-butylsulfanyl)-1??-thiolane-1,1-dione
3-(tert-Butylsulfanyl)-1λ6-thiolane-1,1-dione
3-(tert-butylthio)tetrahydrothiophene 1,1-dioxide
3-(tert-butylthio)thiolane-1,1-dione
3-TERT-BUTYLSULFANYLTHIOLANE 1,1-DIOXIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC40777 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 364.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 174.3±25.9 °C
Index of Refraction: 1.519
Molar Refractivity: 53.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.89
ACD/KOC (pH 5.5): 74.37
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.89
ACD/KOC (pH 7.4): 74.37
Polar Surface Area: 68 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 177.3±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000809  (Modified Grain method)
    Subcooled liquid VP: 0.00243 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):  4216
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7371 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.260E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -5.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.1580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2328
   Biowin6 (MITI Non-Linear Model):   0.0793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0575
 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):  0.324 Pa (0.00243 mm Hg)
  Log Koa (Koawin est  ): 6.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-006 
       Octanol/air (Koa) model:  6.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000334 
       Mackay model           :  0.00074 
       Octanol/air (Koa) model:  5.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2277 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000537 (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 = 0.177 (BCF = 1.505)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6986  hours   (291.1 days)
    Half-Life from Model Lake : 7.633E+004  hours   (3180 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.469           8.78         1000       
   Water     45.1            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0984          8.1e+003     0          
     Persistence Time: 702 hr

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