ChemSpider 2D Image | N,1-Dibenzyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide | C20H18N2O2

N,1-Dibenzyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

  • Molecular FormulaC20H18N2O2
  • Average mass318.369 Da
  • Monoisotopic mass318.136841 Da
  • ChemSpider ID497070

More details:

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

3-Pyridinecarboxamide, 1,2-dihydro-2-oxo-N,1-bis(phenylmethyl)- [ACD/Index Name]
N,1-Dibenzyl-2-oxo-1,2-dihydro-3-pyridincarboxamid [German] [ACD/IUPAC Name]
N,1-Dibenzyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide [ACD/IUPAC Name]
N,1-Dibenzyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide [French] [ACD/IUPAC Name]
[2-oxo-1-benzyl(3-hydropyridyl)]-N-benzylcarboxamide
1-Benzyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid benzylamide
51513-24-7 [RN]
MFCD00140010 [MDL number]
N,1-dibenzyl-2-oxo-1,2-dihydropyridine-3-carboxamide
N,1-dibenzyl-2-oxopyridine-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0066/0002840 [DBID]
BAS 01884677 [DBID]
ZINC00058344 [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: 613.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.6±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.17
ACD/KOC (pH 5.5): 417.51
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.17
ACD/KOC (pH 7.4): 417.51
Polar Surface Area: 49 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 257.7±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  33.67
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -11.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2725
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8090  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0076
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0528
 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):  3.15E-007 Pa (2.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53 
       Octanol/air (Koa) model:  82.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8139 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.477 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.4E+004
      Log Koc:  4.869 

 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 = 1.513 (BCF = 32.55)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.935E+010  hours   (8.061E+008 days)
    Half-Life from Model Lake :  2.11E+011  hours   (8.794E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.000243        4.32         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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