ChemSpider 2D Image | 2-Fluorobenzyl 2-phenyl-4-quinolinecarboxylate | C23H16FNO2

2-Fluorobenzyl 2-phenyl-4-quinolinecarboxylate

  • Molecular FormulaC23H16FNO2
  • Average mass357.377 Da
  • Monoisotopic mass357.116516 Da
  • ChemSpider ID2598116

More details:

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

2-Fluorbenzyl-2-phenyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
2-Fluorobenzyl 2-phenyl-4-quinolinecarboxylate [ACD/IUPAC Name]
2-Phényl-4-quinoléinecarboxylate de 2-fluorobenzyle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-phenyl-, (2-fluorophenyl)methyl ester [ACD/Index Name]
(2-fluorophenyl)methyl 2-phenylquinoline-4-carboxylate

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

ZINC04602815 [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: 528.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.2±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11328.85
ACD/KOC (pH 5.5): 27766.55
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11333.67
ACD/KOC (pH 7.4): 27778.35
Polar Surface Area: 39 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 284.9±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-010  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  0.08361
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-011  atm-m3/mole
   Group Method:   1.51E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -8.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0697
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1647  (months      )
   Biowin4 (Primary Survey Model) :   3.5794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0694
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1172
 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):  5.85E-006 Pa (4.39E-008 mm Hg)
  Log Koa (Koawin est  ): 14.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  83.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3504 E-12 cm3/molecule-sec
      Half-Life =     0.942 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.208E+006
      Log Koc:  6.344 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.651 (BCF = 4472)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  7.33E+007  hours   (3.054E+006 days)
    Half-Life from Model Lake : 7.996E+008  hours   (3.332E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.00127         22.6         1000       
   Water     3.47            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  39.2            1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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