ChemSpider 2D Image | 2-(4-Nitrobenzoyl)-N-phenylhydrazinecarboxamide | C14H12N4O4

2-(4-Nitrobenzoyl)-N-phenylhydrazinecarboxamide

  • Molecular FormulaC14H12N4O4
  • Average mass300.270 Da
  • Monoisotopic mass300.085846 Da
  • ChemSpider ID3093533

More details:

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

2-(4-Nitrobenzoyl)-N-phenylhydrazincarboxamid [German] [ACD/IUPAC Name]
2-(4-Nitrobenzoyl)-N-phenylhydrazinecarboxamide [ACD/IUPAC Name]
2-(4-Nitrobenzoyl)-N-phénylhydrazinecarboxamide [French] [ACD/IUPAC Name]
Benzoic acid, 4-nitro-, 2-[(phenylamino)carbonyl]hydrazide [ACD/Index Name]
{[(4-nitrophenyl)carbonylamino]amino}-N-benzamide
1-[(4-nitrobenzoyl)amino]-3-phenylurea
19367-95-4 [RN]
2-(4-nitrobenzoyl)-N-phenylhydrazinecarboxamide (en)
2-[(4-nitrophenyl)carbonyl]-N-phenylhydrazinecarboxamide
AC1MZ8QQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0551/0025468 [DBID]
BIM-0016280.P001 [DBID]
CBMicro_016188 [DBID]
ZINC00221764 [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: 1.673
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.23
ACD/KOC (pH 5.5): 220.91
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.54
ACD/KOC (pH 7.4): 192.74
Polar Surface Area: 116 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 211.4±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  96.94
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.584E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -16.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4276
   Biowin2 (Non-Linear Model)     :   0.1230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6678
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0187
 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):  3.12E-007 Pa (2.34E-009 mm Hg)
  Log Koa (Koawin est  ): 18.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62 
       Octanol/air (Koa) model:  2.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3133 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  509
      Log Koc:  2.707 

 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 = 0.843 (BCF = 6.961)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.763E+014  hours   (1.985E+013 days)
    Half-Life from Model Lake : 5.196E+015  hours   (2.165E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       1.2e-008        5.21         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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