ChemSpider 2D Image | 1,2-BENZISOTHIAZOLINE 1,1-DIOXIDE | C7H7NO2S

1,2-BENZISOTHIAZOLINE 1,1-DIOXIDE

  • Molecular FormulaC7H7NO2S
  • Average mass169.201 Da
  • Monoisotopic mass169.019745 Da
  • ChemSpider ID13049

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

1,1-Dioxyde de 2,3-dihydro-1,2-benzothiazole [French] [ACD/IUPAC Name]
1,2-Benzisothiazole, 2,3-dihydro-, 1,1-dioxide [ACD/Index Name]
1,2-BENZISOTHIAZOLINE 1,1-DIOXIDE
1,2-Benzoisothiazoline 1,1-dioxide
2,3-Dihydro-1,1-dioxo-1,2-benzisothiazole
2,3-DIHYDRO-1,2-BENZISOTHIAZOLE-1,1-DIOXIDE
2,3-Dihydro-1,2-benzothiazol-1,1-dioxid [German] [ACD/IUPAC Name]
2,3-Dihydro-1,2-benzothiazole 1,1-dioxide [ACD/IUPAC Name]
2,3-Dihydrobenz(d)isothiazole 1,1-dioxide
2,3-Dihydrobenzo[d]isothiazole 1,1-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZLO53QJF59 [DBID]
CCRIS 4693 [DBID]
NSC 362815 [DBID]
NSC362815 [DBID]
UNII:ZLO53QJF59 [DBID]
UNII-ZLO53QJF59 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 325.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 150.9±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 41.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 2.62
    ACD/KOC (pH 5.5): 69.42
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 2.62
    ACD/KOC (pH 7.4): 69.40
    Polar Surface Area: 55 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 121.1±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000171  (Modified Grain method)
    Subcooled liquid VP: 0.00104 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):  1.338e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5100 mg/L (22 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4558.1 mg/L
    Wat Sol (Exper. database match) =  5100.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.845E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -4.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6670
   Biowin2 (Non-Linear Model)     :   0.6470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8253  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.1189
 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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 5.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  1.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  8.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5950 E-12 cm3/molecule-sec
      Half-Life =     1.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.4
      Log Koc:  2.364 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2241  hours   (93.39 days)
    Half-Life from Model Lake : 2.456E+004  hours   (1023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.45            38.9         1000       
   Water     42              360          1000       
   Soil      55.4            720          1000       
   Sediment  0.0813          3.24e+003    0          
     Persistence Time: 409 hr

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