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Search term: MF = 'C_{23}H_{16}FNO_{3}'
ChemSpider 2D Image | 4-Fluorophenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate | C23H16FNO3

4-Fluorophenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate

  • Molecular FormulaC23H16FNO3
  • Average mass373.376 Da
  • Monoisotopic mass373.111420 Da
  • ChemSpider ID1120419

More details:

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

2-(4-Méthoxyphényl)-4-quinoléinecarboxylate de 4-fluorophényle [French] [ACD/IUPAC Name]
4-Fluorophenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate [ACD/IUPAC Name]
4-fluorophenyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
4-Fluorphenyl-2-(4-methoxyphenyl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(4-methoxyphenyl)-, 4-fluorophenyl ester [ACD/Index Name]
(4-fluorophenyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
2-(4-Methoxy-phenyl)-quinoline-4-carboxylic acid 4-fluoro-phenyl ester
355436-21-4 [RN]

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

ZINC01171233 [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: 557.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 291.0±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4861.08
    ACD/KOC (pH 5.5): 15150.67
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4865.88
    ACD/KOC (pH 7.4): 15165.67
    Polar Surface Area: 48 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 293.7±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.1497
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.859E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -9.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0659
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0492  (months      )
   Biowin4 (Primary Survey Model) :   3.6286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2649
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1342
 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):  2.91E-006 Pa (2.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9965 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.347E+005
      Log Koc:  5.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.850E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.542  days   
  Kb Half-Life at pH 7:     165.418  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.335 (BCF = 2161)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+008  hours   (5.425E+006 days)
    Half-Life from Model Lake :  1.42E+009  hours   (5.918E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00178         9.87         1000       
   Water     5.18            1.44e+003    1000       
   Soil      68.4            2.88e+003    1000       
   Sediment  26.4            1.3e+004     0          
     Persistence Time: 3.81e+003 hr

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