ChemSpider 2D Image | N,N'-[(4-Chlorophenyl)methylene]dibenzamide | C21H17ClN2O2

N,N'-[(4-Chlorophenyl)methylene]dibenzamide

  • Molecular FormulaC21H17ClN2O2
  • Average mass364.825 Da
  • Monoisotopic mass364.097870 Da
  • ChemSpider ID482956

More details:

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

Benzamide, N,N'-[(4-chlorophenyl)methylene]bis- [ACD/Index Name]
N,N'-[(4-Chlorophenyl)methylene]dibenzamide [ACD/IUPAC Name]
N,N'-[(4-Chlorophényl)méthylène]dibenzamide [French] [ACD/IUPAC Name]
N,N'-[(4-Chlorphenyl)methylen]dibenzamid [German] [ACD/IUPAC Name]
N-[(4-chlorophenyl)(phenylformamido)methyl]benzamide
15563-56-1 [RN]
N,N'-(4-Chlorobenzylidene)dibenzamide
N,N'-[(4-chlorophenyl)methanediyl]dibenzamide
N-[(4-chlorophenyl)(phenylcarbonylamino)methyl]benzamide
N-[(Benzoylamino)(4-chlorophenyl)methyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00959260 [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: 671.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 359.9±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 868.54
ACD/KOC (pH 5.5): 4417.61
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 868.52
ACD/KOC (pH 7.4): 4417.50
Polar Surface Area: 58 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 287.9±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  2.574
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.968E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -9.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0679
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1219  (months      )
   Biowin4 (Primary Survey Model) :   3.5767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0085
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5685
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 13.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  4.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8169 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.629 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    :  4.91E+004
      Log Koc:  4.691 

 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 = 2.268 (BCF = 185.3)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+008  hours   (4.844E+006 days)
    Half-Life from Model Lake : 1.268E+009  hours   (5.284E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.09            5.26         1000       
   Water     11.9            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  2.46            1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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