ChemSpider 2D Image | 3-(Benzoylamino)-N-(4-chlorobenzyl)benzamide | C21H17ClN2O2

3-(Benzoylamino)-N-(4-chlorobenzyl)benzamide

  • Molecular FormulaC21H17ClN2O2
  • Average mass364.825 Da
  • Monoisotopic mass364.097870 Da
  • ChemSpider ID1094382

More details:

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

3-(Benzoylamino)-N-(4-chlorbenzyl)benzamid [German] [ACD/IUPAC Name]
3-(Benzoylamino)-N-(4-chlorobenzyl)benzamide [ACD/IUPAC Name]
3-(Benzoylamino)-N-(4-chlorobenzyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-(benzoylamino)-N-[(4-chlorophenyl)methyl]- [ACD/Index Name]
3-benzamido-N-[(4-chlorophenyl)methyl]benzamide
3-Benzoylamino-N-(4-chloro-benzyl)-benzamide
600126-31-6 [RN]
MFCD03639283
N-(3-{N-[(4-chlorophenyl)methyl]carbamoyl}phenyl)benzamide
N-(4-chlorobenzyl)-3-[(phenylcarbonyl)amino]benzamide

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

MLS000578362 [DBID]
SMR000198262 [DBID]
ZINC01130313 [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: 504.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 259.0±27.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 826.28
    ACD/KOC (pH 5.5): 4262.66
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 826.28
    ACD/KOC (pH 7.4): 4262.65
    Polar Surface Area: 58 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 281.3±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-013  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  1.152
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.959E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9398
   Biowin2 (Non-Linear Model)     :   0.9523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0999  (months      )
   Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0627
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7317
 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):  9.39E-009 Pa (7.04E-011 mm Hg)
  Log Koa (Koawin est  ): 15.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  320 
       Octanol/air (Koa) model:  1.04E+003 
   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 =  18.0115 E-12 cm3/molecule-sec
      Half-Life =     0.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.126 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    :  1.07E+004
      Log Koc:  4.029 

 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 = 2.583 (BCF = 382.5)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+010  hours   (4.438E+008 days)
    Half-Life from Model Lake : 1.162E+011  hours   (4.841E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0101          14.3         1000       
   Water     8.27            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.64            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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