ChemSpider 2D Image | 4-(2-Chlorophenyl)-2,6-dimethyl-N,N'-diphenyl-1,4-dihydro-3,5-pyridinedicarboxamide | C27H24ClN3O2

4-(2-Chlorophenyl)-2,6-dimethyl-N,N'-diphenyl-1,4-dihydro-3,5-pyridinedicarboxamide

  • Molecular FormulaC27H24ClN3O2
  • Average mass457.951 Da
  • Monoisotopic mass457.155701 Da
  • ChemSpider ID320542

More details:

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

3,5-Pyridinedicarboxamide, 4-(2-chlorophenyl)-1,4-dihydro-2,6-dimethyl-N3,N5-diphenyl- [ACD/Index Name]
4-(2-Chlorophenyl)-2,6-dimethyl-N,N'-diphenyl-1,4-dihydro-3,5-pyridinedicarboxamide [ACD/IUPAC Name]
4-(2-Chlorophényl)-2,6-diméthyl-N,N'-diphényl-1,4-dihydro-3,5-pyridinedicarboxamide [French] [ACD/IUPAC Name]
4-(2-chlorophenyl)-2,6-dimethyl-N,N'-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide
4-(2-Chlorphenyl)-2,6-dimethyl-N,N'-diphenyl-1,4-dihydro-3,5-pyridindicarboxamid [German] [ACD/IUPAC Name]
3,5-Pyridinedicarboxamide, 4-(2-chlorophenyl)-1,4-dihydro-2,6-dimethyl-N3,N5-diphenyl-
378213-87-7 [RN]
4-(2-Chloro-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid bis-phenylamide
4-(2-chlorophenyl)-2,6-dimethyl-3-N,5-N-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide
4-(2-Chlorophenyl)-2,6-dimethyl-N3,N5-diphenyl-1,4-dihydro-3,5-pyridinedicarboxamide

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

AIDS131490 [DBID]
AIDS-131490 [DBID]
NCI60_007127 [DBID]
NSC623885 [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: 688.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.0±3.0 kJ/mol
    Flash Point: 370.4±31.5 °C
    Index of Refraction: 1.667
    Molar Refractivity: 131.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4788.07
    ACD/KOC (pH 5.5): 14976.99
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4804.47
    ACD/KOC (pH 7.4): 15028.29
    Polar Surface Area: 70 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 354.3±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-017  (Modified Grain method)
    Subcooled liquid VP: 1.23E-013 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):  0.1102
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.495E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -14.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2321
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8657  (months      )
   Biowin4 (Primary Survey Model) :   3.4171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2515
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6648
 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):  1.64E-011 Pa (1.23E-013 mm Hg)
  Log Koa (Koawin est  ): 19.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+005 
       Octanol/air (Koa) model:  1.35E+007 
   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 = 198.3785 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  2.869E+006
      Log Koc:  6.458 

 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 = 2.979 (BCF = 953.8)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.658E+013  hours   (1.941E+012 days)
    Half-Life from Model Lake : 5.081E+014  hours   (2.117E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00174         0.763        1000       
   Water     7.26            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  13.6            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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