ChemSpider 2D Image | N-[1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpentanamide | C29H32N2O3

N-[1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpentanamide

  • Molecular FormulaC29H32N2O3
  • Average mass456.576 Da
  • Monoisotopic mass456.241302 Da
  • ChemSpider ID2509810

More details:

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

N-[1-(3-Methoxybenzoyl)-2-methyl-1,2,3,4-tetrahydro-4-chinolinyl]-N-phenylpentanamid [German] [ACD/IUPAC Name]
N-[1-(3-Méthoxybenzoyl)-2-méthyl-1,2,3,4-tétrahydro-4-quinoléinyl]-N-phénylpentanamide [French] [ACD/IUPAC Name]
N-[1-(3-Methoxybenzoyl)-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-N-phenylpentanamide [ACD/IUPAC Name]
N-[1-(3-Methoxybenzoyl)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylpentanamide
N-[1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpentanamide
Pentanamide, N-phenyl-N-[1,2,3,4-tetrahydro-1-(3-methoxybenzoyl)-2-methyl-4-quinolinyl]- [ACD/Index Name]
376602-18-5 [RN]
N-{1-[(3-methoxyphenyl)carbonyl]-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl}-N-phenylpentanamide
Pentanoic acid [1-(3-methoxy-benzoyl)-2-methyl-1,2,3,4-tetrahydro-quinolin-4-yl]-phenyl-amide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 607.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.2±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 135.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4582.61
    ACD/KOC (pH 5.5): 14528.36
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4582.63
    ACD/KOC (pH 7.4): 14528.44
    Polar Surface Area: 50 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 395.0±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 5.61E-011 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):  0.03028
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -9.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3189
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9509  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0810
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6700
 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):  7.48E-009 Pa (5.61E-011 mm Hg)
  Log Koa (Koawin est  ): 14.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  401 
       Octanol/air (Koa) model:  209 
   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 =  65.0571 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.973 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    :  5.508E+005
      Log Koc:  5.741 

 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 = 3.493 (BCF = 3111)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+008  hours   (6.451E+006 days)
    Half-Life from Model Lake : 1.689E+009  hours   (7.038E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.0745          3.95         1000       
   Water     7.21            900          1000       
   Soil      50.9            1.8e+003     1000       
   Sediment  41.9            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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