ChemSpider 2D Image | N-[(8-Methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-N-(3-methylphenyl)-4-(2-methyl-2-propanyl)benzamide | C29H30N2O2

N-[(8-Methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-N-(3-methylphenyl)-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC29H30N2O2
  • Average mass438.561 Da
  • Monoisotopic mass438.230713 Da
  • ChemSpider ID4306293

More details:

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

Benzamide, N-[(1,2-dihydro-8-methyl-2-oxo-3-quinolinyl)methyl]-4-(1,1-dimethylethyl)-N-(3-methylphenyl)- [ACD/Index Name]
N-[(8-Methyl-2-oxo-1,2-dihydro-3-chinolinyl)methyl]-N-(3-methylphenyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[(8-Méthyl-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]-N-(3-méthylphényl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
N-[(8-Methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-N-(3-methylphenyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
4-tert-Butyl-N-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-m-tolyl-benzamide
4-tert-butyl-N-[(2-hydroxy-8-methyl-3-quinolinyl)methyl]-N-(3-methylphenyl)benzamide
4-tert-butyl-N-[(2-hydroxy-8-methylquinolin-3-yl)methyl]-N-(3-methylphenyl)benzamide
4-tert-butyl-N-[(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-(3-methylphenyl)benzamide
4-tert-butyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-methylphenyl)benzamide
665014-00-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41523251 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 642.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 342.2±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 133.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 5.84
    ACD/BCF (pH 5.5): 16133.78
    ACD/KOC (pH 5.5): 35767.16
    ACD/LogD (pH 7.4): 5.84
    ACD/BCF (pH 7.4): 16131.10
    ACD/KOC (pH 7.4): 35761.23
    Polar Surface Area: 49 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 382.2±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-014  (Modified Grain method)
    Subcooled liquid VP: 7.57E-012 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):  0.004349
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.672E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8845
   Biowin2 (Non-Linear Model)     :   0.8313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7597  (months      )
   Biowin4 (Primary Survey Model) :   3.3353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0416
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7134
 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):  1.01E-009 Pa (7.57E-012 mm Hg)
  Log Koa (Koawin est  ): 16.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E+003 
       Octanol/air (Koa) model:  1.27E+004 
   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 = 120.5120 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1.051E+006
      Log Koc:  6.022 

 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 = 4.355 (BCF = 2.267e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.967E+008  hours   (2.903E+007 days)
    Half-Life from Model Lake :   7.6E+009  hours   (3.167E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.0105          1.04         1000       
   Water     1.86            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

    Click to predict properties on the Chemicalize site


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