ChemSpider 2D Image | 4-(2-Benzoylhydrazino)-4-oxo-N-phenylbutanamide | C17H17N3O3

4-(2-Benzoylhydrazino)-4-oxo-N-phenylbutanamide

  • Molecular FormulaC17H17N3O3
  • Average mass311.335 Da
  • Monoisotopic mass311.126984 Da
  • ChemSpider ID1403121

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

3-(N'-benzoylhydrazinecarbonyl)-N-phenylpropanamide
4-(2-Benzoylhydrazino)-4-oxo-N-phenylbutanamid [German] [ACD/IUPAC Name]
4-(2-Benzoylhydrazino)-4-oxo-N-phenylbutanamide [ACD/IUPAC Name]
4-(2-Benzoylhydrazino)-4-oxo-N-phénylbutanamide [French] [ACD/IUPAC Name]
4-(2-benzoylhydrazinyl)-4-oxo-N-phenylbutanamide
Benzoic acid, 2-[1,4-dioxo-4-(phenylamino)butyl]hydrazide [ACD/Index Name]
3-(N`-BENZOYLHYDRAZINECARBONYL)-N-PHENYLPROPANAMIDE
315673-49-5 [RN]
4-(N'-Benzoyl-hydrazino)-4-oxo-N-phenyl-butyramide
4-oxo-N-phenyl-4-[2-(phenylcarbonyl)hydrazinyl]butanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/14660072 [DBID]
BAS 02284716 [DBID]
ZINC02132129 [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: 653.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 252.1±29.4 °C
    Index of Refraction: 1.621
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.89
    ACD/KOC (pH 5.5): 123.92
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.89
    ACD/KOC (pH 7.4): 123.85
    Polar Surface Area: 87 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 246.2±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-014  (Modified Grain method)
    Subcooled liquid VP: 2.59E-011 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):  1271
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.821E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -15.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0657
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2794
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1977
 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):  3.45E-009 Pa (2.59E-011 mm Hg)
  Log Koa (Koawin est  ): 16.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  869 
       Octanol/air (Koa) model:  1.36E+004 
   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 =  30.6579 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.187 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    :  894.4
      Log Koc:  2.952 

 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 = 0.128 (BCF = 1.343)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.953E+014  hours   (8.137E+012 days)
    Half-Life from Model Lake :  2.13E+015  hours   (8.877E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.3e-006        8.37         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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