ChemSpider 2D Image | Ethyl 4-hydroxy-2-methyl-3-(piperidin-1-ylmethyl)quinoline-6-carboxylate | C19H24N2O3

Ethyl 4-hydroxy-2-methyl-3-(piperidin-1-ylmethyl)quinoline-6-carboxylate

  • Molecular FormulaC19H24N2O3
  • Average mass328.405 Da
  • Monoisotopic mass328.178680 Da
  • ChemSpider ID638591

More details:

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

2-Méthyl-4-oxo-3-(1-pipéridinylméthyl)-1,4-dihydro-6-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
6-Quinolinecarboxylic acid, 1,4-dihydro-2-methyl-4-oxo-3-(1-piperidinylmethyl)-, ethyl ester [ACD/Index Name]
6-quinolinecarboxylic acid, 4-hydroxy-2-methyl-3-(1-piperidinylmethyl)-, ethyl ester
Ethyl 2-methyl-4-oxo-3-(1-piperidinylmethyl)-1,4-dihydro-6-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl 4-hydroxy-2-methyl-3-(piperidin-1-ylmethyl)quinoline-6-carboxylate
Ethyl-2-methyl-4-oxo-3-(1-piperidinylmethyl)-1,4-dihydro-6-chinolincarboxylat [German] [ACD/IUPAC Name]
450388-22-4 [RN]
ethyl 2-methyl-4-oxo-3-(piperidin-1-ylmethyl)-1,4-dihydroquinoline-6-carboxylate
ethyl 4-hydroxy-2-methyl-3-(piperidylmethyl)quinoline-6-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 476.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.6±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 2.72
ACD/KOC (pH 5.5): 12.39
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 123.57
ACD/KOC (pH 7.4): 563.62
Polar Surface Area: 59 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 283.6±3.0 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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-009  (Modified Grain method)
    Subcooled liquid VP: 3.78E-007 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):  61.61
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.769E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -11.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3332
   Biowin2 (Non-Linear Model)     :   0.1036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2014  (months      )
   Biowin4 (Primary Survey Model) :   3.1843  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1770
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7301
 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):  5.04E-005 Pa (3.78E-007 mm Hg)
  Log Koa (Koawin est  ): 15.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0595 
       Octanol/air (Koa) model:  962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.7618 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  910.1
      Log Koc:  2.959 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.532E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.219  years  
  Kb Half-Life at pH 7:      62.186  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.291 (BCF = 19.55)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.549E+010  hours   (1.479E+009 days)
    Half-Life from Model Lake : 3.871E+011  hours   (1.613E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       5.69e-007       1.24         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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