ChemSpider 2D Image | Ethyl 4-(4-fluorophenoxy)-8-methoxy-3-quinolinecarboxylate | C19H16FNO4

Ethyl 4-(4-fluorophenoxy)-8-methoxy-3-quinolinecarboxylate

  • Molecular FormulaC19H16FNO4
  • Average mass341.333 Da
  • Monoisotopic mass341.106323 Da
  • ChemSpider ID1221341

More details:

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

3-Quinolinecarboxylic acid, 4-(4-fluorophenoxy)-8-methoxy-, ethyl ester [ACD/Index Name]
4-(4-Fluorophénoxy)-8-méthoxy-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(4-fluorophenoxy)-8-methoxy-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(4-fluorphenoxy)-8-methoxy-3-chinolincarboxylat [German] [ACD/IUPAC Name]
477847-19-1 [RN]
ethyl 4-(4-fluorophenoxy)-8-methoxyquinoline-3-carboxylate
ETHYL-4-(4-FLUOROPHENOXY)-8-METHOXY-3-QUINOLINECARBOXYLATE
MFCD02082205 [MDL number]

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

ZINC01392831 [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: 451.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.5±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 911.72
    ACD/KOC (pH 5.5): 4573.27
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 912.02
    ACD/KOC (pH 7.4): 4574.77
    Polar Surface Area: 58 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 270.0±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-008  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  2.861
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-012  atm-m3/mole
   Group Method:   8.48E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.140E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -9.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2131
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0619  (months      )
   Biowin4 (Primary Survey Model) :   3.7519  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5642
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4674
 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):  0.000109 Pa (8.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  6.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.497 
       Mackay model           :  0.687 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7687 E-12 cm3/molecule-sec
      Half-Life =     0.638 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.023E+004
      Log Koc:  4.480 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.355 (BCF = 226.2)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.276E+006  hours   (5.315E+004 days)
    Half-Life from Model Lake : 1.392E+007  hours   (5.798E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00882         15.3         1000       
   Water     8.65            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.41            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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