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

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

  • Molecular FormulaC26H33NO4
  • Average mass423.544 Da
  • Monoisotopic mass423.240967 Da
  • ChemSpider ID2360505

More details:






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

3-Quinolinecarboxylic acid, 4-(2-butoxyphenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, cyclopentyl ester [ACD/Index Name]
4-(2-Butoxyphényl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de cyclopentyle [French] [ACD/IUPAC Name]
Cyclopentyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Cyclopentyl-4-(2-butoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
331443-23-3 [RN]
4-(2-Butoxy-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic
AC1MJ3KI
AGN-PC-05WM7D
AKOS000573148
AKOS024302521
More...

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

AG-690/10381038 [DBID]
BAS 00411083 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.2±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: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3101.33
ACD/KOC (pH 5.5): 10986.00
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3101.48
ACD/KOC (pH 7.4): 10986.51
Polar Surface Area: 65 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 360.3±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-011  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  0.145
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24414 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]:  9.032E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -10.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1758
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7643  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4648
   Biowin6 (MITI Non-Linear Model):   0.1434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6913
 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):  4.83E-007 Pa (3.62E-009 mm Hg)
  Log Koa (Koawin est  ): 16.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22 
       Octanol/air (Koa) model:  1.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.9118 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.859E+004
      Log Koc:  4.895 

 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 = 3.976 (BCF = 9462)
       log Kow used: 6.07 (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:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.000794        0.649        1000       
   Water     3.11            900          1000       
   Soil      46.7            1.8e+003     1000       
   Sediment  50.1            8.1e+003     0          
     Persistence Time: 3.37e+003 hr




                    

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