ChemSpider 2D Image | Isopropyl tetrahydro-3-thiophenesulfonate 1,1-dioxide | C7H14O5S2

Isopropyl tetrahydro-3-thiophenesulfonate 1,1-dioxide

  • Molecular FormulaC7H14O5S2
  • Average mass242.313 Da
  • Monoisotopic mass242.028259 Da
  • ChemSpider ID11879250

More details:

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

1,1-Dioxyde de tétrahydro-3-thiophènesulfonate d'isopropyle [French] [ACD/IUPAC Name]
3-Thiophenesulfonic acid, tetrahydro-, 1-methylethyl ester, 1,1-dioxide [ACD/Index Name]
Isopropyl tetrahydro-3-thiophenesulfonate 1,1-dioxide [ACD/IUPAC Name]
Isopropyl tetrahydrothiophene-3-sulfonate 1,1-dioxide
Isopropyl-tetrahydro-3-thiophensulfonat-1,1-dioxid [German] [ACD/IUPAC Name]
443653-49-4 [RN]
AGN-PC-026CKQ
AKOS002667986
AKOS016044424
MFCD03038251
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 484.1±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 246.6±25.7 °C
    Index of Refraction: 1.509
    Molar Refractivity: 51.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.18
    ACD/LogD (pH 5.5): -0.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.93
    ACD/LogD (pH 7.4): -0.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.93
    Polar Surface Area: 94 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 173.2±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-006  (Modified Grain method)
    Subcooled liquid VP: 9.47E-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):  1.504e+005
       log Kow used: -0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7543e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -7.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6322
   Biowin2 (Non-Linear Model)     :   0.3936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0131
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1905
 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):  0.0126 Pa (9.47E-005 mm Hg)
  Log Koa (Koawin est  ): 6.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  1.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00851 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.000132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9451 E-12 cm3/molecule-sec
      Half-Life =     0.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.9
      Log Koc:  2.041 

 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: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.947E+006  hours   (8.114E+004 days)
    Half-Life from Model Lake : 2.124E+007  hours   (8.852E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00659         16.1         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 970 hr

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