ChemSpider 2D Image | 6-Fluoro-4-hydroxy-N-(2-pyridinylmethyl)-3-quinolinecarboxamide | C16H12FN3O2

6-Fluoro-4-hydroxy-N-(2-pyridinylmethyl)-3-quinolinecarboxamide

  • Molecular FormulaC16H12FN3O2
  • Average mass297.284 Da
  • Monoisotopic mass297.091370 Da
  • ChemSpider ID21364561

More details:

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

3-quinolinecarboxamide, 6-fluoro-1,4-dihydro-4-oxo-N-(2-pyridinylmethyl)-
3-Quinolinecarboxamide, 6-fluoro-4-hydroxy-N-(2-pyridinylmethyl)- [ACD/Index Name]
6-Fluor-4-hydroxy-N-(2-pyridinylmethyl)-3-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Fluoro-4-hydroxy-N-(2-pyridinylméthyl)-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Fluoro-4-hydroxy-N-(2-pyridinylmethyl)-3-quinolinecarboxamide [ACD/IUPAC Name]
(6-fluoro-4-hydroxy(3-quinolyl))-N-(2-pyridylmethyl)carboxamide
6-fluoro-4-hydroxy-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
6-fluoro-4-hydroxy-N-[(pyridin-2-yl)methyl]quinoline-3-carboxamide
6-Fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid (pyridin-2-ylmethyl)-amide
6-fluoro-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
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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: 569.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 298.0±30.1 °C
    Index of Refraction: 1.675
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.54
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.31
    Polar Surface Area: 75 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 213.7±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-008 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):  1.288e+004
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8969e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.961E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -17.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3753
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0937
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5093
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 19.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  2.76E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7616 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.313 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): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1588
      Log Koc:  3.201 

 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 = -0.373 (BCF = 0.4241)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+016  hours   (5.834E+014 days)
    Half-Life from Model Lake : 1.527E+017  hours   (6.364E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.89e-011       8.18         1000       
   Water     36.8            4.32e+003    1000       
   Soil      63.1            8.64e+003    1000       
   Sediment  0.0974          3.89e+004    0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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