ChemSpider 2D Image | 7-[(4-Fluorophenyl)(4-morpholinyl)methyl]-8-quinolinol | C20H19FN2O2

7-[(4-Fluorophenyl)(4-morpholinyl)methyl]-8-quinolinol

  • Molecular FormulaC20H19FN2O2
  • Average mass338.375 Da
  • Monoisotopic mass338.143066 Da
  • ChemSpider ID2749362

More details:

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

7-[(4-Fluorophényl)(4-morpholinyl)méthyl]-8-quinoléinol [French] [ACD/IUPAC Name]
7-[(4-Fluorophenyl)(4-morpholinyl)methyl]-8-quinolinol [ACD/IUPAC Name]
7-[(4-fluorophenyl)(morpholin-4-yl)methyl]quinolin-8-ol
7-[(4-Fluorphenyl)(4-morpholinyl)methyl]-8-chinolinol [German] [ACD/IUPAC Name]
8-Quinolinol, 7-[(4-fluorophenyl)-4-morpholinylmethyl]- [ACD/Index Name]
308298-35-3 [RN]
7-((4-fluorophenyl)(morpholino)methyl)quinolin-8-ol
7-[(4-fluorophenyl)morpholin-4-ylmethyl]quinolin-8-ol
7-[(4-fluorophenyl)-morpholin-4-ylmethyl]quinolin-8-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4520470/
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 490.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 250.3±27.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 4.12
    ACD/KOC (pH 5.5): 38.41
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 4.91
    ACD/KOC (pH 7.4): 45.70
    Polar Surface Area: 46 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 260.7±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  1010
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.922E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -14.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6604
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8374  (months      )
   Biowin4 (Primary Survey Model) :   3.1149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1532
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7211
 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):  3.77E-006 Pa (2.83E-008 mm Hg)
  Log Koa (Koawin est  ): 17.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  1.72E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.1740 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.113E+005
      Log Koc:  5.493 

 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 = 1.505 (BCF = 31.99)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.257E+013  hours   (1.774E+012 days)
    Half-Life from Model Lake : 4.644E+014  hours   (1.935E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       5.54e-009       1.12         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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