ChemSpider 2D Image | 4-Chloro-N'-(3-phenylpropanoyl)benzohydrazide | C16H15ClN2O2

4-Chloro-N'-(3-phenylpropanoyl)benzohydrazide

  • Molecular FormulaC16H15ClN2O2
  • Average mass302.755 Da
  • Monoisotopic mass302.082214 Da
  • ChemSpider ID2363231

More details:

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

4-Chlor-N'-(3-phenylpropanoyl)benzohydrazid [German] [ACD/IUPAC Name]
4-Chloro-N'-(3-phenylpropanoyl)benzohydrazide [ACD/IUPAC Name]
4-Chloro-N'-(3-phénylpropanoyl)benzohydrazide [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-(4-chlorobenzoyl)hydrazide [ACD/Index Name]
316146-00-6 [RN]
4-Chloro-benzoic acid N'-(3-phenyl-propionyl)-hydrazide
4-CHLORO-N`-(3-PHENYLPROPANOYL)BENZOHYDRAZIDE
MFCD01008826
N-[(4-chlorophenyl)carbonylamino]-3-phenylpropanamide
N`-(4-CHLOROBENZOYL)-3-PHENYLPROPANEHYDRAZIDE

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

BAS 00478891 [DBID]
ZINC04700042 [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: 558.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.4±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.61
    ACD/KOC (pH 5.5): 710.45
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.50
    ACD/KOC (pH 7.4): 709.30
    Polar Surface Area: 58 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 241.4±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-011  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  23.65
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  575.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.232E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -9.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6037
   Biowin2 (Non-Linear Model)     :   0.2830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4877
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3027
 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):  7.01E-007 Pa (5.26E-009 mm Hg)
  Log Koa (Koawin est  ): 12.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28 
       Octanol/air (Koa) model:  2.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5997 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.019E+004
      Log Koc:  4.008 

 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 = 1.734 (BCF = 54.16)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.702E+008  hours   (1.126E+007 days)
    Half-Life from Model Lake : 2.948E+009  hours   (1.228E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.00701         11.9         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.406           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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