ChemSpider 2D Image | N-Benzyl-3-methyl-2-phenyl-4-quinolinecarboxamide | C24H20N2O

N-Benzyl-3-methyl-2-phenyl-4-quinolinecarboxamide

  • Molecular FormulaC24H20N2O
  • Average mass352.428 Da
  • Monoisotopic mass352.157562 Da
  • ChemSpider ID943109

More details:

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

177360-28-0 [RN]
4-Quinolinecarboxamide, 3-methyl-2-phenyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-methyl-2-phenyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-3-méthyl-2-phényl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-Benzyl-3-methyl-2-phenyl-4-quinolinecarboxamide [ACD/IUPAC Name]
N-benzyl-3-methyl-2-phenylquinoline-4-carboxamide
3-Methyl-2-phenyl-quinoline-4-carboxylic acid benzylamide
AC1LLACP
AGN-PC-0K0M4P
MFCD00945894
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01403420 [DBID]
ZINC00836534 [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: 544.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±30.1 °C
    Index of Refraction: 1.654
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4780.40
    ACD/KOC (pH 5.5): 14955.60
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4801.45
    ACD/KOC (pH 7.4): 15021.46
    Polar Surface Area: 42 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 299.4±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  0.1545
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.452E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -12.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1008
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1089
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0106
 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):  4.08E-008 Pa (3.06E-010 mm Hg)
  Log Koa (Koawin est  ): 18.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  73.5 
       Octanol/air (Koa) model:  3.31E+005 
   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 =  32.0279 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.008 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    :  2.176E+006
      Log Koc:  6.338 

 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 = 3.437 (BCF = 2735)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.586E+011  hours   (1.078E+010 days)
    Half-Life from Model Lake : 2.821E+012  hours   (1.176E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.000108        8.02         1000       
   Water     6.16            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  30.6            8.1e+003     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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