ChemSpider 2D Image | 7-{[(4-Fluorophenyl)amino](4-pyridinyl)methyl}-8-quinolinol | C21H16FN3O

7-{[(4-Fluorophenyl)amino](4-pyridinyl)methyl}-8-quinolinol

  • Molecular FormulaC21H16FN3O
  • Average mass345.370 Da
  • Monoisotopic mass345.127747 Da
  • ChemSpider ID2798766

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

7-{[(4-Fluorophényl)amino](4-pyridinyl)méthyl}-8-quinoléinol [French] [ACD/IUPAC Name]
7-{[(4-Fluorophenyl)amino](4-pyridinyl)methyl}-8-quinolinol [ACD/IUPAC Name]
7-{[(4-Fluorophenyl)amino](pyridin-4-yl)methyl}quinolin-8-ol
7-{[(4-Fluorphenyl)amino](4-pyridinyl)methyl}-8-chinolinol [German] [ACD/IUPAC Name]
8-Quinolinol, 7-[[(4-fluorophenyl)amino]-4-pyridinylmethyl]- [ACD/Index Name]
308298-23-9 [RN]
7-(((4-fluorophenyl)amino)(pyridin-4-yl)methyl)quinolin-8-ol
7-[(4-fluoroanilino)-pyridin-4-ylmethyl]quinolin-8-ol
7-[(4-Fluoro-phenylamino)-pyridin-4-yl-methyl]-quinolin-8-ol
7-{[(4-fluorophenyl)amino]-4-pyridylmethyl}quinolin-8-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_003650 [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: 558.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 291.4±30.1 °C
    Index of Refraction: 1.713
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 6.50
    ACD/KOC (pH 5.5): 52.36
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 7.70
    ACD/KOC (pH 7.4): 62.00
    Polar Surface Area: 58 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 256.6±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-011  (Modified Grain method)
    Subcooled liquid VP: 4.87E-009 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):  694.8
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38406 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.434E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -16.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4994
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7362  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3279
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  6.49E-007 Pa (4.87E-009 mm Hg)
  Log Koa (Koawin est  ): 19.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62 
       Octanol/air (Koa) model:  2.43E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6923 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.061E+006
      Log Koc:  6.486 

 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 = 1.877 (BCF = 75.33)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+015  hours   (8.198E+013 days)
    Half-Life from Model Lake : 2.146E+016  hours   (8.944E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       2.61e-010       2.55         1000       
   Water     5.22            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.374           3.89e+004    0          
     Persistence Time: 7.33e+003 hr

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