ChemSpider 2D Image | 3H-1,2-Benzoxathiole 2,2-dioxide | C7H6O3S

3H-1,2-Benzoxathiole 2,2-dioxide

  • Molecular FormulaC7H6O3S
  • Average mass170.186 Da
  • Monoisotopic mass170.003769 Da
  • ChemSpider ID74467

More details:

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

10284-44-3 [RN]
2,2-Dioxyde de 3H-1,2-benzoxathiole [French] [ACD/IUPAC Name]
3H-1,2-Benzoxathiol-2,2-dioxid [German] [ACD/IUPAC Name]
3H-1,2-Benzoxathiole 2,2-dioxide [ACD/IUPAC Name]
3H-1,2-Benzoxathiole, 2,2-dioxide [ACD/Index Name]
10338-96-2 [RN]
2-Hydroxyphenylmethylsulfonic acid sultone
2-hydroxy-α-toluenesulfonic acid sultone
3H-1, 2-Benzoxathiole, 2,2-dioxide
3H-1,2-BENZOXATHIOLE,2,2-DIOXIDE
More...

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

AI3-61465 [DBID]
NSC 121595 [DBID]
NSC121595 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 330.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 153.5±25.9 °C
Index of Refraction: 1.603
Molar Refractivity: 39.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.23
ACD/KOC (pH 5.5): 113.72
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.23
ACD/KOC (pH 7.4): 113.72
Polar Surface Area: 52 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 116.1±3.0 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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000809  (Modified Grain method)
    Subcooled liquid VP: 0.00294 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):  4831
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  839.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.750E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -4.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.6438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1830
   Biowin6 (MITI Non-Linear Model):   0.1159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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):  0.392 Pa (0.00294 mm Hg)
  Log Koa (Koawin est  ): 5.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-006 
       Octanol/air (Koa) model:  2.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000276 
       Mackay model           :  0.000612 
       Octanol/air (Koa) model:  1.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7965 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  298.1
      Log Koc:  2.474 

 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 = 0.295 (BCF = 1.974)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1400  hours   (58.34 days)
    Half-Life from Model Lake : 1.538E+004  hours   (641 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            9.58         1000       
   Water     40.3            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 382 hr

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