ChemSpider 2D Image | N'-(Diphenylacetyl)-3-phenylpropanehydrazide | C23H22N2O2

N'-(Diphenylacetyl)-3-phenylpropanehydrazide

  • Molecular FormulaC23H22N2O2
  • Average mass358.433 Da
  • Monoisotopic mass358.168121 Da
  • ChemSpider ID2391832

More details:

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

Benzenepropanoic acid, 2-(2,2-diphenylacetyl)hydrazide [ACD/Index Name]
N'-(2,2-Diphénylacétyl)-3-phénylpropanehydrazide [French] [ACD/IUPAC Name]
N'-(Diphenylacetyl)-3-phenylpropanehydrazide [ACD/IUPAC Name]
N'-(Diphenylacetyl)-3-phenylpropanhydrazid [German] [ACD/IUPAC Name]
2,2-diphenyl-N'-(3-phenylpropanoyl)acetohydrazide
335416-95-0 [RN]
3-Phenyl-propionic acid N'-diphenylacetyl-hydrazide
MFCD01961934
N'-(2,2-diphenylacetyl)-3-phenylpropanehydrazide
N-(2,2-diphenylacetylamino)-3-phenylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02222266 [DBID]
ZINC04426504 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 617.6±54.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 209.2±31.4 °C
    Index of Refraction: 1.603
    Molar Refractivity: 105.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.90
    ACD/KOC (pH 5.5): 1842.04
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.81
    ACD/KOC (pH 7.4): 1841.43
    Polar Surface Area: 58 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 308.2±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-013  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  2.295
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.727E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -11.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0705
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6200
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1180
 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):  1.09E-008 Pa (8.17E-011 mm Hg)
  Log Koa (Koawin est  ): 15.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  275 
       Octanol/air (Koa) model:  326 
   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 =  31.0562 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.133 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    :  1.095E+006
      Log Koc:  6.039 

 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 = 2.348 (BCF = 222.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.598E+009  hours   (2.749E+008 days)
    Half-Life from Model Lake : 7.198E+010  hours   (2.999E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.021           8.27         1000       
   Water     11.4            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.45            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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