ChemSpider 2D Image | N'-(1,1-dioxo-1??,2-benzothiazol-3-yl)-4-methylbenzene-1-sulfonohydrazide | C14H13N3O4S2

N'-(1,1-dioxo-1??,2-benzothiazol-3-yl)-4-methylbenzene-1-sulfonohydrazide

  • Molecular FormulaC14H13N3O4S2
  • Average mass351.401 Da
  • Monoisotopic mass351.034760 Da
  • ChemSpider ID954755

More details:

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

13255-93-1 [RN]
Benzenesulfonic acid, 4-methyl-, 2-(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazide [ACD/Index Name]
N'-(1,1-dioxo-1??,2-benzothiazol-3-yl)-4-methylbenzene-1-sulfonohydrazide
N'-[(3Z)-1,1-Dioxido-1,2-benzothiazol-3(2H)-yliden]-4-methylbenzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-[(3Z)-1,1-Dioxido-1,2-benzothiazol-3(2H)-ylidene]-4-methylbenzenesulfonohydrazide [ACD/IUPAC Name]
N'-[(3Z)-1,1-Dioxydo-1,2-benzothiazol-3(2H)-ylidène]-4-méthylbenzènesulfonohydrazide [French] [ACD/IUPAC Name]
3-{2-[(4-methylphenyl)sulfonyl]hydrazino}benzo[d]1,2-thiazoline-1,1-dione
AC1LM2LP
AGN-PC-0K0TCF
AP-853/09731006
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00858957 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 565.7±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 295.9±28.2 °C
    Index of Refraction: 1.704
    Molar Refractivity: 87.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.24
    ACD/KOC (pH 5.5): 110.20
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.50
    Polar Surface Area: 121 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 65.8±7.0 dyne/cm
    Molar Volume: 226.3±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-011  (Modified Grain method)
    Subcooled liquid VP: 6.19E-009 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):  839.1
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.485E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -9.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6349
   Biowin2 (Non-Linear Model)     :   0.1972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5990
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  8.25E-007 Pa (6.19E-009 mm Hg)
  Log Koa (Koawin est  ): 10.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1427 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.747E+004
      Log Koc:  4.439 

 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 = 0.075 (BCF = 1.189)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.909E+008  hours   (7.953E+006 days)
    Half-Life from Model Lake : 2.082E+009  hours   (8.676E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0148          3.94         1000       
   Water     40.9            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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