ChemSpider 2D Image | 4-Methyl-N'-[(2-nitrophenyl)sulfonyl]benzohydrazide | C14H13N3O5S

4-Methyl-N'-[(2-nitrophenyl)sulfonyl]benzohydrazide

  • Molecular FormulaC14H13N3O5S
  • Average mass335.335 Da
  • Monoisotopic mass335.057587 Da
  • ChemSpider ID678263

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

4-Methyl-N'-[(2-nitrophenyl)sulfonyl]benzohydrazid [German] [ACD/IUPAC Name]
4-Methyl-N'-[(2-nitrophenyl)sulfonyl]benzohydrazide [ACD/IUPAC Name]
4-Méthyl-N'-[(2-nitrophényl)sulfonyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 2-[(2-nitrophenyl)sulfonyl]hydrazide [ACD/Index Name]
(4-methylphenyl)-N-{[(2-nitrophenyl)sulfonyl]amino}carboxamide
2-nitro-N'-(4-methylbenzoyl)benzenesulfonohydrazide
304667-61-6 [RN]
4-methyl-N'-(2-nitrophenyl)sulfonylbenzohydrazide
4-METHYL-N`-(2-NITROBENZENESULFONYL)BENZOHYDRAZIDE
AC1LFCOO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12072632 [DBID]
BAS 00781845 [DBID]
MLS000549557 [DBID]
SMR000113350 [DBID]
ZINC00264966 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.620
    Molar Refractivity: 83.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.61
    ACD/KOC (pH 5.5): 280.14
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 6.37
    ACD/KOC (pH 7.4): 95.85
    Polar Surface Area: 129 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 236.4±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  39.72
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  491.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.787E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -12.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3375
   Biowin2 (Non-Linear Model)     :   0.0245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2137  (months      )
   Biowin4 (Primary Survey Model) :   3.1870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7388
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5132
 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):  1.99E-007 Pa (1.49E-009 mm Hg)
  Log Koa (Koawin est  ): 14.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.1 
       Octanol/air (Koa) model:  198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3283 E-12 cm3/molecule-sec
      Half-Life =     1.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4358
      Log Koc:  3.639 

 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 = 1.005 (BCF = 10.12)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+011  hours   (9.061E+009 days)
    Half-Life from Model Lake : 2.372E+012  hours   (9.885E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       3e-005          24.9         1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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