ChemSpider 2D Image | Methyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C26H26ClNO5

Methyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC26H26ClNO5
  • Average mass467.941 Da
  • Monoisotopic mass467.149963 Da
  • ChemSpider ID2138735

More details:

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

3-Quinolinecarboxylic acid, 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, methyl ester [ACD/Index Name]
7-(4-Chlorophényl)-4-(2,4-diméthoxyphényl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Methyl-7-(4-chlorphenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
420095-80-3 [RN]
7-(4-Chloro-phenyl)-4-(2,4-dimethoxy-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid methyl ester
methyl 4-(2,4-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
methyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
methyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

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

EU-0009578 [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: 612.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 323.9±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 125.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2457.05
    ACD/KOC (pH 5.5): 9299.34
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2457.11
    ACD/KOC (pH 7.4): 9299.56
    Polar Surface Area: 74 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 54.1±5.0 dyne/cm
    Molar Volume: 357.3±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-012  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  0.8618
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13688 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -13.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0503
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8347  (months      )
   Biowin4 (Primary Survey Model) :   3.2745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2905
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6420
 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):  5.13E-008 Pa (3.85E-010 mm Hg)
  Log Koa (Koawin est  ): 18.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.4 
       Octanol/air (Koa) model:  6.49E+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 = 363.2954 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.198 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   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    :  6.219E+004
      Log Koc:  4.794 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.026 (BCF = 1061)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+012  hours   (8.233E+010 days)
    Half-Life from Model Lake : 2.155E+013  hours   (8.981E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       1e-005          0.204        1000       
   Water     6.74            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

    Click to predict properties on the Chemicalize site


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