ChemSpider 2D Image | 1,2-Benzothiazole 1,1-dioxide | C7H5NO2S

1,2-Benzothiazole 1,1-dioxide

  • Molecular FormulaC7H5NO2S
  • Average mass167.185 Da
  • Monoisotopic mass167.004105 Da
  • ChemSpider ID11329283

More details:

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

1,1-Dioxyde de 1,2-benzothiazole [French] [ACD/IUPAC Name]
1,2-Benzisothiazole, 1,1-dioxide [ACD/Index Name]
1,2-Benzothiazol-1,1-dioxid [German] [ACD/IUPAC Name]
1,2-Benzothiazole 1,1-dioxide [ACD/IUPAC Name]
1??,2-benzothiazole-1,1-dione
5669-05-6 [RN]
1,2-benzisothiazole-1,1-dioxide
1H-1λ6,2-Benzothiazole-1,1-dione
510772-86-8 [RN]
Benzo[d]isothiazole 1,1-dioxide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 358.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 170.7±23.2 °C
Index of Refraction: 1.675
Molar Refractivity: 42.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 81.29
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.27
ACD/KOC (pH 7.4): 81.29
Polar Surface Area: 55 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 113.1±7.0 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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00045  (Modified Grain method)
    Subcooled liquid VP: 0.00198 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):  932.9
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -2.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6680
   Biowin2 (Non-Linear Model)     :   0.6536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2379
   Biowin6 (MITI Non-Linear Model):   0.1740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  0.264 Pa (0.00198 mm Hg)
  Log Koa (Koawin est  ): 4.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  8.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00041 
       Mackay model           :  0.000908 
       Octanol/air (Koa) model:  6.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2306 E-12 cm3/molecule-sec
      Half-Life =     4.795 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308
      Log Koc:  2.489 

 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 = 0.952 (BCF = 8.954)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.958  hours
    Half-Life from Model Lake :      206.1  hours   (8.589 days)

 Removal In Wastewater Treatment:
    Total removal:               7.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                4.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.66            115          1000       
   Water     27.7            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 376 hr

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