ChemSpider 2D Image | Cyclopentyl 4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C26H33NO4

Cyclopentyl 4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC26H33NO4
  • Average mass423.544 Da
  • Monoisotopic mass423.240967 Da
  • ChemSpider ID2123383

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

3-Quinolinecarboxylic acid, 4-(4-ethoxyphenyl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-, cyclopentyl ester [ACD/Index Name]
4-(4-Éthoxyphényl)-2,7,7-triméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de cyclopentyle [French] [ACD/IUPAC Name]
Cyclopentyl 4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Cyclopentyl-4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
299450-82-1 [RN]
4-(4-Ethoxy-phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid cyclopentyl ester
AC1ME2QH
AC1Q36GB
AGN-PC-0JYX1T
AKOS001609028
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40082192 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 566.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.3±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 119.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3520.44
    ACD/KOC (pH 5.5): 12029.31
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3520.65
    ACD/KOC (pH 7.4): 12030.01
    Polar Surface Area: 65 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 47.4±5.0 dyne/cm
    Molar Volume: 360.7±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) =  5.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  525.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  224.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.64E-011  (Modified Grain method)
        Subcooled liquid VP: 6.33E-009 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):  0.1804
           log Kow used: 5.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.37378 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 :   5.81E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.433E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.96  (KowWin est)
      Log Kaw used:  -10.624  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.584
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8834
       Biowin2 (Non-Linear Model)     :   0.9444
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0602  (months      )
       Biowin4 (Primary Survey Model) :   3.3418  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4147
       Biowin6 (MITI Non-Linear Model):   0.0798
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7989
     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):  8.44E-007 Pa (6.33E-009 mm Hg)
      Log Koa (Koawin est  ): 16.584
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.55 
           Octanol/air (Koa) model:  9.42E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.992 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 188.5946 E-12 cm3/molecule-sec
          Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.681 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): 0.994 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.379E+004
          Log Koc:  4.731 
    
     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 = 3.890 (BCF = 7770)
           log Kow used: 5.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.074E+009  hours   (8.641E+007 days)
        Half-Life from Model Lake : 2.262E+010  hours   (9.427E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              91.98  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.21  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       0.000308        0.667        1000       
       Water     2.52            1.44e+003    1000       
       Soil      50.5            2.88e+003    1000       
       Sediment  47              1.3e+004     0          
         Persistence Time: 5.09e+003 hr
    
    
    
    
                        

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