ChemSpider 2D Image | N-(1-Benzoyl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-phenylpentanamide | C28H30N2O2

N-(1-Benzoyl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-phenylpentanamide

  • Molecular FormulaC28H30N2O2
  • Average mass426.550 Da
  • Monoisotopic mass426.230713 Da
  • ChemSpider ID2347877

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

N-(1-Benzoyl-2-methyl-1,2,3,4-tetrahydro-4-chinolinyl)-N-phenylpentanamid [German] [ACD/IUPAC Name]
N-(1-Benzoyl-2-méthyl-1,2,3,4-tétrahydro-4-quinoléinyl)-N-phénylpentanamide [French] [ACD/IUPAC Name]
N-(1-Benzoyl-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-phenylpentanamide [ACD/IUPAC Name]
N-(1-Benzoyl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylpentanamide
Pentanamide, N-(1-benzoyl-1,2,3,4-tetrahydro-2-methyl-4-quinolinyl)-N-phenyl- [ACD/Index Name]
201480-37-7 [RN]
N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-phenylpentanamide
N-[2-methyl-1-(phenylcarbonyl)(4-1,2,3,4-tetrahydroquinolyl)]-N-phenylpentanam ide
N-[2-methyl-1-(phenylcarbonyl)(4-1,2,3,4-tetrahydroquinolyl)]-N-phenylpentanamide
N-[2-methyl-1-(phenylcarbonyl)-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylpentanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00126850 [DBID]
EU-0073383 [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: 572.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 232.4±22.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 128.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 5319.55
    ACD/KOC (pH 5.5): 16164.86
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5319.62
    ACD/KOC (pH 7.4): 16165.07
    Polar Surface Area: 41 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 371.0±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-013  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.05487
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.388E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -8.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3294
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9220  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0171
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6457
 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):  3.09E-008 Pa (2.32E-010 mm Hg)
  Log Koa (Koawin est  ): 13.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9410 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.254 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    :  7.738E+005
      Log Koc:  5.889 

 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 = 3.431 (BCF = 2696)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.826E+006  hours   (3.678E+005 days)
    Half-Life from Model Lake : 9.629E+007  hours   (4.012E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.0908          4.51         1000       
   Water     7.95            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  38.7            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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