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Search term: MF = 'C_{10}H_{20}O_{3}S_{2}'
ChemSpider 2D Image | 4-(Hexylsulfanyl)tetrahydro-3-thiopheneol 1,1-dioxide | C10H20O3S2

4-(Hexylsulfanyl)tetrahydro-3-thiopheneol 1,1-dioxide

  • Molecular FormulaC10H20O3S2
  • Average mass252.394 Da
  • Monoisotopic mass252.085388 Da
  • ChemSpider ID2322316

More details:

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

1,1-Dioxyde de 4-(hexylsulfanyl)tétrahydro-3-thiophèneol [French] [ACD/IUPAC Name]
3-Thiopheneol, 4-(hexylthio)tetrahydro-, 1,1-dioxide [ACD/Index Name]
4-(Hexylsulfanyl)tetrahydro-3-thiopheneol 1,1-dioxide [ACD/IUPAC Name]
4-(Hexylsulfanyl)tetrahydro-3-thiophenol-1,1-dioxid [German] [ACD/IUPAC Name]
3-Oxy-4-(1-hexylthio)-sulfolan
3-Oxy-4-(1-hexylthio)-sulfolane
3-Thiophenol, tetrahydro-4-(hexylthio)-, 1,1-dioxide
79295-21-9 [RN]
Tetrahydro-4-(hexylthio)-3-thiophenol 1,1-dioxide
Thiophene-3-ol, 4-(hexylthio)tetrahydro-, 1,1-dioxide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±6.0 kJ/mol
Flash Point: 228.2±28.7 °C
Index of Refraction: 1.534
Molar Refractivity: 64.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.86
ACD/KOC (pH 5.5): 191.89
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.86
ACD/KOC (pH 7.4): 191.88
Polar Surface Area: 88 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 207.9±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-006 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):  5856
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.522E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -9.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8945
   Biowin2 (Non-Linear Model)     :   0.9158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0997  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8821  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4343
   Biowin6 (MITI Non-Linear Model):   0.2018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5404
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.00377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0520 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.13
      Log Koc:  1.858 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+008  hours   (4.969E+006 days)
    Half-Life from Model Lake : 1.301E+009  hours   (5.42E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.000324        5.23         1000       
   Water     36.6            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr

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