ChemSpider 2D Image | 4-Benzoyl-N-(1-naphthyl)benzamide | C24H17NO2

4-Benzoyl-N-(1-naphthyl)benzamide

  • Molecular FormulaC24H17NO2
  • Average mass351.397 Da
  • Monoisotopic mass351.125916 Da
  • ChemSpider ID1151016

More details:

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

4-Benzoyl-N-(1-naphthyl)benzamid [German] [ACD/IUPAC Name]
4-Benzoyl-N-(1-naphthyl)benzamide [ACD/IUPAC Name]
4-Benzoyl-N-(1-naphtyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-benzoyl-N-1-naphthalenyl- [ACD/Index Name]
4-benzoyl-N-1-naphthylbenzamide

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

ZINC01225911 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 498.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 161.3±24.2 °C
Index of Refraction: 1.700
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2678.82
ACD/KOC (pH 5.5): 9892.77
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2678.81
ACD/KOC (pH 7.4): 9892.74
Polar Surface Area: 46 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 280.5±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-012  (Modified Grain method)
    Subcooled liquid VP: 5.06E-010 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):  0.3076
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.202E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -11.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9253
   Biowin2 (Non-Linear Model)     :   0.8866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0426
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4324
 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):  6.75E-008 Pa (5.06E-010 mm Hg)
  Log Koa (Koawin est  ): 16.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.5 
       Octanol/air (Koa) model:  1.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.0745 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 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    :  1.604E+005
      Log Koc:  5.205 

 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 = 2.333 (BCF = 215.3)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.552E+010  hours   (1.064E+009 days)
    Half-Life from Model Lake : 2.784E+011  hours   (1.16E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.000732        1.83         1000       
   Water     8.03            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  19.6            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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