ChemSpider 2D Image | 1,2-Benzothiazol-3-amine 1,1-dioxide | C7H6N2O2S

1,2-Benzothiazol-3-amine 1,1-dioxide

  • Molecular FormulaC7H6N2O2S
  • Average mass182.200 Da
  • Monoisotopic mass182.014999 Da
  • ChemSpider ID58319

More details:

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

1,1-Dioxyde de -1,2-benzothiazol-3-amine [French] [ACD/IUPAC Name]
1,2-benzisothiazol-3-amine 1,1-dioxide
1,2-Benzisothiazol-3-amine, 1,1-dioxide [ACD/Index Name]
1,2-Benzothiazol-3-amin-1,1-dioxid [German] [ACD/IUPAC Name]
1,2-Benzothiazol-3-amine 1,1-dioxide [ACD/IUPAC Name]
3-amino-1??,2-benzothiazole-1,1-dione
7668-28-2 [RN]
(1,1-diketo-1,2-benzothiazol-3-yl)amine
[7668-28-2] [RN]
007668-28-2 [RN]
More...

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

85KM32M9L4 [DBID]
BAS 12543370 [DBID]
CCRIS 4693 [DBID]
MFCD06378227 [DBID]
NSC 331994 [DBID]
NSC331994 [DBID]
UNII:85KM32M9L4 [DBID]
UNII-85KM32M9L4 [DBID]
ZINC01575122 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 413.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 204.1±24.0 °C
    Index of Refraction: 1.742
    Molar Refractivity: 44.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.14
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.14
    Polar Surface Area: 81 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 74.6±7.0 dyne/cm
    Molar Volume: 109.9±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000307 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):  1.936e+005
       log Kow used: -0.65 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  640 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  631 mg/L
    Wat Sol (Exper. database match) =  640.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.235E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6608
   Biowin2 (Non-Linear Model)     :   0.6038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2030
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0409 Pa (0.000307 mm Hg)
  Log Koa (Koawin est  ): 5.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-005 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00264 
       Mackay model           :  0.00583 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9184 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.6
      Log Koc:  2.583 

 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: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.748E+004  hours   (3228 days)
    Half-Life from Model Lake : 8.454E+005  hours   (3.522E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.207           11.7         1000       
   Water     40.1            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0735          3.24e+003    0          
     Persistence Time: 529 hr

    Click to predict properties on the Chemicalize site


    Advertisement