ChemSpider 2D Image | 4-hydroxy-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid | C15H15NO4

4-hydroxy-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid

  • Molecular FormulaC15H15NO4
  • Average mass273.284 Da
  • Monoisotopic mass273.100098 Da
  • ChemSpider ID691147

More details:

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

2-Methyl-4-oxo-3-(3-oxobutyl)-1,4-dihydro-6-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-Methyl-4-oxo-3-(3-oxobutyl)-1,4-dihydro-6-quinolinecarboxylic acid [ACD/IUPAC Name]
36164-38-2 [RN]
4-hydroxy-2-methyl-3-(3-oxobutyl)quinoline-6-carboxylic acid
4-Hydroxy-2-methyl-3-(3-oxo-butyl)-quinoline-6-carboxylic acid
6-Quinolinecarboxylic acid, 1,4-dihydro-2-methyl-4-oxo-3-(3-oxobutyl)- [ACD/Index Name]
Acide 2-méthyl-4-oxo-3-(3-oxobutyl)-1,4-dihydro-6-quinoléinecarboxylique [French] [ACD/IUPAC Name]
1-(2-methyl-4-hydroxy-6-carboxy-3-quinolinyl)-3-butanone
247225-35-0 [RN]
2-methyl-4-oxo-3-(3-oxobutyl)-1H-quinoline-6-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01143180 [DBID]
BAS 00733457 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 247.4±28.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 3.42
    ACD/KOC (pH 5.5): 36.06
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 218.3±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-009  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  626.8
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.240E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -14.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5742
   Biowin2 (Non-Linear Model)     :   0.2205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4782
   Biowin6 (MITI Non-Linear Model):   0.2279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3534
 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):  5.4E-005 Pa (4.05E-007 mm Hg)
  Log Koa (Koawin est  ): 15.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  2.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7608 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.002 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): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.869E+012  hours   (3.279E+011 days)
    Half-Life from Model Lake : 8.584E+013  hours   (3.577E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       5.01e-009       2.3          1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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