ChemSpider 2D Image | 7-fluoro-2-pyridin-2-ylquinoline-4-carboxylic acid | C15H9FN2O2

7-fluoro-2-pyridin-2-ylquinoline-4-carboxylic acid

  • Molecular FormulaC15H9FN2O2
  • Average mass268.243 Da
  • Monoisotopic mass268.064819 Da
  • ChemSpider ID16801464

More details:

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

4-Quinolinecarboxylic acid, 7-fluoro-2-(2-pyridinyl)- [ACD/Index Name]
7-Fluor-2-(2-pyridinyl)-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
7-Fluoro-2-(2-pyridinyl)-4-quinolinecarboxylic acid [ACD/IUPAC Name]
7-fluoro-2-pyridin-2-ylquinoline-4-carboxylic acid
Acide 7-fluoro-2-(2-pyridinyl)-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
7-fluoro-2-(pyridin-2-yl)quinoline-4-carboxylic acid
7-Fluoro-2-pyridin-2-yl-quinoline-4-carboxylic acid
953735-48-3 [RN]
c15h9fn2o2
MFCD09728189 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 474.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 240.9±28.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.93
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 192.0±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 6.08E-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):  75.96
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6525 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-015  atm-m3/mole
   Group Method:   3.30E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.622E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -13.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1679
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0731  (months      )
   Biowin4 (Primary Survey Model) :   3.4632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3407
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9793
 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):  8.11E-005 Pa (6.08E-007 mm Hg)
  Log Koa (Koawin est  ): 15.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  2.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.572 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8334 E-12 cm3/molecule-sec
      Half-Life =     2.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.66 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.005E+004
      Log Koc:  4.002 

 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: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.906E+011  hours   (1.211E+010 days)
    Half-Life from Model Lake :  3.17E+012  hours   (1.321E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       4.95e-008       67           1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


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