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Search term: MQRZYRHVGQUJIA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Cyclohexyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C26H33NO4

Cyclohexyl 4-(2-methoxyphenyl)-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 ID2360467

More details:

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

3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-, cyclohexyl ester [ACD/Index Name]
4-(2-Méthoxyphényl)-2,7,7-triméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Cyclohexyl-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
299451-01-7 [RN]
4-(2-Methoxy-phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid cyclohexyl ester
AC1MJ3HD
AGN-PC-0JZU0J
AKOS000571882
cyclohexyl (4S)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10380010 [DBID]
BAS 00410970 [DBID]
EU-0068836 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 559.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.9±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: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3628.01
    ACD/KOC (pH 5.5): 12291.32
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3628.18
    ACD/KOC (pH 7.4): 12291.89
    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):  526.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-011  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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) =  0.6009 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]:  1.328E-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)    :   0.3850
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9449
 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):  7.93E-007 Pa (5.95E-009 mm Hg)
  Log Koa (Koawin est  ): 16.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  9.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.3892 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.491E+004
      Log Koc:  4.740 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.874E-004  L/mol-sec
  Kb Half-Life at pH 8:      45.060  years  
  Kb Half-Life at pH 7:     450.601  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       0.000328        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: 5.08e+003 hr

    Click to predict properties on the Chemicalize site


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