ChemSpider 2D Image | 2-Benzoyl-N'-(3-nitrobenzoyl)benzohydrazide | C21H15N3O5

2-Benzoyl-N'-(3-nitrobenzoyl)benzohydrazide

  • Molecular FormulaC21H15N3O5
  • Average mass389.361 Da
  • Monoisotopic mass389.101166 Da
  • ChemSpider ID2957939

More details:

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

2-Benzoyl-N'-(3-nitrobenzoyl)benzohydrazid [German] [ACD/IUPAC Name]
2-Benzoyl-N'-(3-nitrobenzoyl)benzohydrazide [ACD/IUPAC Name]
2-Benzoyl-N'-(3-nitrobenzoyl)benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2-benzoyl-, 2-(3-nitrobenzoyl)hydrazide [ACD/Index Name]
N'-(2-benzoylbenzoyl)-3-nitrobenzohydrazide
3-Nitro-benzoic acid N'-(2-benzoyl-benzoyl)-hydrazide
MFCD00342157
N'-[(3-nitrophenyl)carbonyl]-2-(phenylcarbonyl)benzohydrazide
N-[(3-nitrophenyl)carbonylamino][2-(phenylcarbonyl)phenyl]carboxamide
N`-(2-BENZOYLBENZOYL)-3-NITROBENZOHYDRAZIDE

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

ZINC03169699 [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: 707.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 381.9±32.9 °C
    Index of Refraction: 1.648
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.45
    ACD/KOC (pH 5.5): 592.39
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.88
    ACD/KOC (pH 7.4): 585.86
    Polar Surface Area: 121 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 288.0±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.89E-012 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):  11.64
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -15.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3921
   Biowin2 (Non-Linear Model)     :   0.0245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1687  (months      )
   Biowin4 (Primary Survey Model) :   3.1603  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7822
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7923
 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):  2.52E-010 Pa (1.89E-012 mm Hg)
  Log Koa (Koawin est  ): 17.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+004 
       Octanol/air (Koa) model:  1.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7488 E-12 cm3/molecule-sec
      Half-Life =     0.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5911
      Log Koc:  3.772 

 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 = 0.350 (BCF = 2.237)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.622E+013  hours   (3.592E+012 days)
    Half-Life from Model Lake : 9.405E+014  hours   (3.919E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       7.72e-005       18.7         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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