ChemSpider 2D Image | ethyl 4-hydroxy-2-methyl-3-propylquinoline-6-carboxylate | C16H19NO3

ethyl 4-hydroxy-2-methyl-3-propylquinoline-6-carboxylate

  • Molecular FormulaC16H19NO3
  • Average mass273.327 Da
  • Monoisotopic mass273.136505 Da
  • ChemSpider ID728500

More details:

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

2-Méthyl-4-oxo-3-propyl-1,4-dihydro-6-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
6-Quinolinecarboxylic acid, 1,4-dihydro-2-methyl-4-oxo-3-propyl-, ethyl ester [ACD/Index Name]
6-Quinolinecarboxylic acid, 4-hydroxy-2-methyl-3-propyl-, ethyl ester
Ethyl 2-methyl-4-oxo-3-propyl-1,4-dihydro-6-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-hydroxy-2-methyl-3-propylquinoline-6-carboxylate
Ethyl-2-methyl-4-oxo-3-propyl-1,4-dihydro-6-chinolincarboxylat [German] [ACD/IUPAC Name]
306319-28-8 [RN]
4-Hydroxy-2-methyl-3-propyl-quinoline-6-carboxylic acid ethyl ester
ethyl 2-methyl-4-oxo-3-propyl-1H-quinoline-6-carboxylate
ethyl 4-hydroxy-2-methyl-3-propyl-6-quinolinecarboxylate

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

AG-690/34152029 [DBID]
BAS 00218027 [DBID]
ZINC00359998 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 415.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.1±28.7 °C
    Index of Refraction: 1.533
    Molar Refractivity: 76.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1643.44
    ACD/KOC (pH 5.5): 6973.23
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1643.44
    ACD/KOC (pH 7.4): 6973.25
    Polar Surface Area: 55 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 246.5±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-007  (Modified Grain method)
    Subcooled liquid VP: 9.47E-006 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):  5.602
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.748E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -8.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5647
   Biowin2 (Non-Linear Model)     :   0.6999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3769
   Biowin6 (MITI Non-Linear Model):   0.1673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1088
 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):  0.00126 Pa (9.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.079 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9333 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.214 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): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.5
      Log Koc:  2.259 

 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 = 1.611 (BCF = 40.81)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.398E+006  hours   (3.916E+005 days)
    Half-Life from Model Lake : 1.025E+008  hours   (4.272E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.00081         2.36         1000       
   Water     10.9            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.16            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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