ChemSpider 2D Image | Cyclopentyl 2-methyl-5-oxo-7-phenyl-4-(4-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C27H28N2O3

Cyclopentyl 2-methyl-5-oxo-7-phenyl-4-(4-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC27H28N2O3
  • Average mass428.523 Da
  • Monoisotopic mass428.209991 Da
  • ChemSpider ID2138654

More details:

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

2-Méthyl-5-oxo-7-phényl-4-(4-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de cyclopentyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-7-phenyl-4-(4-pyridinyl)-, cyclopentyl ester [ACD/Index Name]
Cyclopentyl 2-methyl-5-oxo-7-phenyl-4-(4-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Cyclopentyl-2-methyl-5-oxo-7-phenyl-4-(4-pyridinyl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
299944-70-0 [RN]
2-Methyl-5-oxo-7-phenyl-4-pyridin-4-yl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid cyclopentyl ester
cyclopentyl 2-methyl-5-oxo-7-phenyl-4-(4-pyridyl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate
cyclopentyl 2-methyl-5-oxo-7-phenyl-4-(pyridin-4-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
cyclopentyl 2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
cyclopentyl 2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

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

BAS 01052230 [DBID]
TimTec1_000001 [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: 606.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 320.8±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 121.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 721.99
    ACD/KOC (pH 5.5): 3614.51
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 915.17
    ACD/KOC (pH 7.4): 4581.65
    Polar Surface Area: 68 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 342.3±5.0 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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-012  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  23.81
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.983 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.484E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -13.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9612
   Biowin2 (Non-Linear Model)     :   0.9514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0525  (months      )
   Biowin4 (Primary Survey Model) :   3.3286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0842
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1292
 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):  9.35E-008 Pa (7.01E-010 mm Hg)
  Log Koa (Koawin est  ): 18.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  1.24E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.0192 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.512E+005
      Log Koc:  5.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.544E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.223  years  
  Kb Half-Life at pH 7:     142.230  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.123 (BCF = 1326)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.736E+012  hours   (1.14E+011 days)
    Half-Life from Model Lake : 2.985E+013  hours   (1.244E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       3.58e-006       0.699        1000       
   Water     6.31            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  17.6            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

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