ChemSpider 2D Image | 3,4-Epoxysulfolane | C4H6OS

3,4-Epoxysulfolane

  • Molecular FormulaC4H6OS
  • Average mass102.155 Da
  • Monoisotopic mass102.013931 Da
  • ChemSpider ID10766071

More details:

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

285-70-1 [RN]
3,4-Epoxysulfolane
6-Oxa-3-thiabicyclo[3.1.0]hexan [German] [ACD/IUPAC Name]
6-Oxa-3-thiabicyclo[3.1.0]hexane [ACD/Index Name] [ACD/IUPAC Name]
6-Oxa-3-thiabicyclo[3.1.0]hexane [French] [ACD/Index Name] [ACD/IUPAC Name]
3,4-epoxythiolane
6-OXA-3-THIABICYCLO[3.1.0]HEXANE(8CI,9CI)
MFCD18451863

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

Density: 1.3±0.0 g/cm3
Boiling Point: 178.7±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 39.8±0.0 kJ/mol
Flash Point: 61.9±0.0 °C
Index of Refraction: 1.588
Molar Refractivity: 26.3±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.54
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.54
Polar Surface Area: 38 Å2
Polarizability: 10.4±0.0 10-24cm3
Surface Tension: 51.6±0.0 dyne/cm
Molar Volume: 78.0±0.0 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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.738e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51890 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-007  atm-m3/mole
   Group Method:   8.10E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -4.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3516
   Biowin2 (Non-Linear Model)     :   0.1334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9648  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4741
   Biowin6 (MITI Non-Linear Model):   0.4216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4177
 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):  1.33E+003 Pa (9.99 mm Hg)
  Log Koa (Koawin est  ): 4.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-009 
       Octanol/air (Koa) model:  1.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.14E-008 
       Mackay model           :  1.8E-007 
       Octanol/air (Koa) model:  1.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6282 E-12 cm3/molecule-sec
      Half-Life =     0.785 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.31E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.64
      Log Koc:  0.936 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.182E-003  L/mol-sec
  Ka Half-Life at pH 7:      42.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        789  hours   (32.87 days)
    Half-Life from Model Lake :       8692  hours   (362.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.99            18.8         1000       
   Water     46              360          1000       
   Soil      51.9            720          1000       
   Sediment  0.0856          3.24e+003    0          
     Persistence Time: 360 hr

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