ChemSpider 2D Image | 3-(4-Fluorobenzoyl)-1-(3-fluorobenzyl)-4(1H)-quinolinone | C23H15F2NO2

3-(4-Fluorobenzoyl)-1-(3-fluorobenzyl)-4(1H)-quinolinone

  • Molecular FormulaC23H15F2NO2
  • Average mass375.367 Da
  • Monoisotopic mass375.107086 Da
  • ChemSpider ID1599040

More details:

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

3-(4-Fluorbenzoyl)-1-(3-fluorbenzyl)-4(1H)-chinolinon [German] [ACD/IUPAC Name]
3-(4-Fluorobenzoyl)-1-(3-fluorobenzyl)-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-(4-Fluorobenzoyl)-1-(3-fluorobenzyl)-4(1H)-quinolinone [ACD/IUPAC Name]
4(1H)-Quinolinone, 3-(4-fluorobenzoyl)-1-[(3-fluorophenyl)methyl]- [ACD/Index Name]
3-(4-fluorobenzoyl)-1-(3-fluorobenzyl)quinolin-4(1H)-one
3-(4-fluorobenzoyl)-1-[(3-fluorophenyl)methyl]-1,4-dihydroquinolin-4-one
3-(4-FLUOROBENZOYL)-1-[(3-FLUOROPHENYL)METHYL]QUINOLIN-4-ONE
866016-67-3 [RN]

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

ZINC02687686 [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: 509.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.1±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1853.66
ACD/KOC (pH 5.5): 7600.67
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1853.67
ACD/KOC (pH 7.4): 7600.72
Polar Surface Area: 37 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 278.8±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-010  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  0.5686
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88048 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.835E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -10.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2427
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2560  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0006  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1701
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2486
 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):  9.61E-006 Pa (7.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6877 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.700 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.968E+004
      Log Koc:  4.294 

 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 = 1.961 (BCF = 91.4)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.157E+009  hours   (8.986E+007 days)
    Half-Life from Model Lake : 2.353E+010  hours   (9.803E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       1.46e-005       7.07         1000       
   Water     3.52            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  6.05            3.89e+004    0          
     Persistence Time: 8.64e+003 hr

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