ChemSpider 2D Image | N'-(2-Nitrobenzoyl)-4-biphenylcarbohydrazide | C20H15N3O4

N'-(2-Nitrobenzoyl)-4-biphenylcarbohydrazide

  • Molecular FormulaC20H15N3O4
  • Average mass361.351 Da
  • Monoisotopic mass361.106262 Da
  • ChemSpider ID2363456

More details:

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

Benzoic acid, 2-nitro-, 2-([1,1'-biphenyl]-4-ylcarbonyl)hydrazide [ACD/Index Name]
N'-(2-Nitrobenzoyl)-4-biphenylcarbohydrazid [German] [ACD/IUPAC Name]
N'-(2-Nitrobenzoyl)-4-biphenylcarbohydrazide [ACD/IUPAC Name]
N'-(2-Nitrobenzoyl)-4-biphénylcarbohydrazide [French] [ACD/IUPAC Name]
N'-(2-Nitrobenzoyl)biphenyl-4-carbohydrazide
N'-{[1,1'-biphenyl]-4-carbonyl}-2-nitrobenzohydrazide
(2-nitrophenyl)-N-[(4-phenylphenyl)carbonylamino]carboxamide
100989-20-6 [RN]
2-nitro-N'-(4-phenylbenzoyl)benzohydrazide
Biphenyl-4-carboxylic acid N'-(2-nitro-benzoyl)-hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1339/0060458 [DBID]
BAS 00484874 [DBID]
ZINC01087170 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 663.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 354.9±31.5 °C
    Index of Refraction: 1.644
    Molar Refractivity: 99.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 156.97
    ACD/KOC (pH 5.5): 1298.27
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 155.78
    ACD/KOC (pH 7.4): 1288.43
    Polar Surface Area: 104 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 275.1±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-014  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  5.208
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.495E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -12.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3986
   Biowin2 (Non-Linear Model)     :   0.0556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8166
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4004
 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):  8.64E-010 Pa (6.48E-012 mm Hg)
  Log Koa (Koawin est  ): 15.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+003 
       Octanol/air (Koa) model:  2.42E+003 
   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 =  17.6305 E-12 cm3/molecule-sec
      Half-Life =     0.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.280 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    :  3.429E+004
      Log Koc:  4.535 

 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 = 1.659 (BCF = 45.63)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+011  hours   (1.627E+010 days)
    Half-Life from Model Lake :  4.26E+012  hours   (1.775E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.00579         14.6         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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