ChemSpider 2D Image | Methyl 4-({[2-(4-fluorophenyl)-6,8-dimethyl-4-quinolinyl]carbonyl}amino)benzoate | C26H21FN2O3

Methyl 4-({[2-(4-fluorophenyl)-6,8-dimethyl-4-quinolinyl]carbonyl}amino)benzoate

  • Molecular FormulaC26H21FN2O3
  • Average mass428.455 Da
  • Monoisotopic mass428.153625 Da
  • ChemSpider ID7779629

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

4-({[2-(4-Fluorophényl)-6,8-diméthyl-4-quinoléinyl]carbonyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[2-(4-fluorophenyl)-6,8-dimethyl-4-quinolinyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[2-(4-fluorophenyl)-6,8-dimethyl-4-quinolinyl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Methyl-4-({[2-(4-fluorphenyl)-6,8-dimethyl-4-chinolinyl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
4-{[2-(4-Fluoro-phenyl)-6,8-dimethyl-quinoline-4-carbonyl]-amino}-benzoic acid methyl ester
725275-48-9 [RN]
AGN-PC-0MSRXC
AKOS003334225
MCULE-7447587796
methyl 4-({[2-(4-fluorophenyl)-6,8-dimethylquinolin-4-yl]carbonyl}amino)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42486624 [DBID]
ZINC08383531 [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: 553.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.6±30.1 °C
    Index of Refraction: 1.652
    Molar Refractivity: 122.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.54
    ACD/BCF (pH 5.5): 9549.84
    ACD/KOC (pH 5.5): 24449.25
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9717.05
    ACD/KOC (pH 7.4): 24877.37
    Polar Surface Area: 68 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 335.6±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-014  (Modified Grain method)
    Subcooled liquid VP: 1.85E-011 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):  0.01164
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -14.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2272
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7817  (months      )
   Biowin4 (Primary Survey Model) :   3.5404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0989
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4328
 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):  2.47E-009 Pa (1.85E-011 mm Hg)
  Log Koa (Koawin est  ): 20.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  7.53E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8792 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.159E+005
      Log Koc:  5.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.027 (BCF = 1.064e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+013  hours   (4.591E+011 days)
    Half-Life from Model Lake : 1.202E+014  hours   (5.008E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       2.5e-005        9.55         1000       
   Water     2.09            1.44e+003    1000       
   Soil      48.3            2.88e+003    1000       
   Sediment  49.6            1.3e+004     0          
     Persistence Time: 5.44e+003 hr

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