ChemSpider 2D Image | Benzyl 4-(4-acetoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C26H25NO5

Benzyl 4-(4-acetoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC26H25NO5
  • Average mass431.480 Da
  • Monoisotopic mass431.173279 Da
  • ChemSpider ID2123365

More details:






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

3-Quinolinecarboxylic acid, 4-[4-(acetyloxy)phenyl]-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, phenylmethyl ester [ACD/Index Name]
4-(4-Acétoxyphényl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 4-(4-acetoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Benzyl 4-(4-acetoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Benzyl-4-(4-acetoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
299946-65-9 [RN]
4-(4-Acetoxy-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid benzyl ester
4-{2-methyl-5-oxo-3-[benzyloxycarbonyl]-4-1,4,6,7,8-pentahydroquinolyl}phenyl cetate
AC1ME2OZ
AGN-PC-0K0JCX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10378026 [DBID]
BAS 00410819 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 604.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.1±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 118.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 721.79
ACD/KOC (pH 5.5): 3869.44
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 721.83
ACD/KOC (pH 7.4): 3869.61
Polar Surface Area: 82 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 337.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-011  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  13.67
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.565E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2339
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3355
   Biowin6 (MITI Non-Linear Model):   0.0743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2834
 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):  3.05E-007 Pa (2.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83 
       Octanol/air (Koa) model:  1.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.5096 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.16E+004
      Log Koc:  4.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.546E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.387  days   
  Kb Half-Life at pH 7:      93.874  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.151 (BCF = 141.6)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.081E+011  hours   (1.7E+010 days)
    Half-Life from Model Lake : 4.452E+012  hours   (1.855E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       1.31e-005       0.717        1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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