ChemSpider 2D Image | N'-(1,1-Dioxido-1,2-benzothiazol-3-yl)-2,4-dimethylbenzenesulfonohydrazide | C15H15N3O4S2

N'-(1,1-Dioxido-1,2-benzothiazol-3-yl)-2,4-dimethylbenzenesulfonohydrazide

  • Molecular FormulaC15H15N3O4S2
  • Average mass365.427 Da
  • Monoisotopic mass365.050385 Da
  • ChemSpider ID3871620

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

326903-74-6 [RN]
Benzenesulfonic acid, 2,4-dimethyl-, 2-(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazide [ACD/Index Name]
N'-(1,1-Dioxido-1,2-benzothiazol-3-yl)-2,4-dimethylbenzenesulfonohydrazide [ACD/IUPAC Name]
N'-(1,1-Dioxido-1,2-benzothiazol-3-yl)-2,4-dimethylbenzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-(1,1-dioxo-1??,2-benzothiazol-3-yl)-2,4-dimethylbenzene-1-sulfonohydrazide
N'-(1,1-Dioxydo-1,2-benzothiazol-3-yl)-2,4-diméthylbenzènesulfonohydrazide [French] [ACD/IUPAC Name]
AC1NFHD9
AGN-PC-0LFEFG
AP-853/11607346
CHEMBL1505807
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04681147 [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: 574.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.2±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 92.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.34
    ACD/KOC (pH 5.5): 192.64
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 1.50
    ACD/KOC (pH 7.4): 25.49
    Polar Surface Area: 121 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 61.2±7.0 dyne/cm
    Molar Volume: 241.5±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-011  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  235.1
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.009E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -9.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6829
   Biowin2 (Non-Linear Model)     :   0.2638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2419  (months      )
   Biowin4 (Primary Survey Model) :   3.1835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6075
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5755
 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):  4.17E-007 Pa (3.13E-009 mm Hg)
  Log Koa (Koawin est  ): 11.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19 
       Octanol/air (Koa) model:  0.0336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0315 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.541E+004
      Log Koc:  4.657 

 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 = 0.497 (BCF = 3.138)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.763E+008  hours   (7.344E+006 days)
    Half-Life from Model Lake : 1.923E+009  hours   (8.011E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0212          3.83         1000       
   Water     34.3            1.44e+003    1000       
   Soil      65.6            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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