ChemSpider 2D Image | 1-Hexyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid | C16H19NO3

1-Hexyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid

  • Molecular FormulaC16H19NO3
  • Average mass273.327 Da
  • Monoisotopic mass273.136505 Da
  • ChemSpider ID572530

More details:

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

1-Hexyl-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-Hexyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
1-hexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
3-Quinolinecarboxylic acid, 1-hexyl-1,4-dihydro-4-oxo- [ACD/Index Name]
Acide 1-hexyl-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
1-Hexyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid
1-hexyl-4-oxoquinoline-3-carboxylic acid
371954-68-6 [RN]
AC1LCYVL
AGN-PC-0JUHXB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000038054 [DBID]
SMR000039349 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 407.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 200.2±28.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 154.05
    ACD/KOC (pH 5.5): 1068.23
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 4.35
    ACD/KOC (pH 7.4): 30.18
    Polar Surface Area: 58 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 231.0±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  36.11
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.061 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 :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.731E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6001
   Biowin2 (Non-Linear Model)     :   0.2570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9808  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7978  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3996
   Biowin6 (MITI Non-Linear Model):   0.1735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1665
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (Koawin est  ): 13.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  22.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4652 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.54
      Log Koc:  1.729 

 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: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.8E+008  hours   (3.667E+007 days)
    Half-Life from Model Lake :   9.6E+009  hours   (4E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       3.01e-005       7.11         1000       
   Water     16              360          1000       
   Soil      83.1            720          1000       
   Sediment  0.892           3.24e+003    0          
     Persistence Time: 787 hr

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