ChemSpider 2D Image | 6-(4-Fluorophenyl)-4-hydroxy-1,3-diphenyl-2(1H)-pyridinone | C23H16FNO2

6-(4-Fluorophenyl)-4-hydroxy-1,3-diphenyl-2(1H)-pyridinone

  • Molecular FormulaC23H16FNO2
  • Average mass357.377 Da
  • Monoisotopic mass357.116516 Da
  • ChemSpider ID10332720

More details:

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

2(1H)-Pyridinone, 6-(4-fluorophenyl)-4-hydroxy-1,3-diphenyl- [ACD/Index Name]
6-(4-Fluorophenyl)-4-hydroxy-1,3-diphenyl-2(1H)-pyridinone [ACD/IUPAC Name]
6-(4-Fluorophényl)-4-hydroxy-1,3-diphényl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
6-(4-fluorophenyl)-4-hydroxy-1,3-diphenylpyridin-2(1H)-one
6-(4-Fluorphenyl)-4-hydroxy-1,3-diphenyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
203123-57-3 [RN]
FUQOOKYYANAEIF-UHFFFAOYSA-N

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 534.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 276.8±30.1 °C
Index of Refraction: 1.675
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 86.09
ACD/KOC (pH 5.5): 427.63
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 7.38
Polar Surface Area: 41 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 268.3±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-014  (Modified Grain method)
    Subcooled liquid VP: 9.36E-012 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):  1.421
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.817E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -11.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3925
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1522  (months      )
   Biowin4 (Primary Survey Model) :   3.6902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0753
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5722
 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):  1.25E-009 Pa (9.36E-012 mm Hg)
  Log Koa (Koawin est  ): 16.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+003 
       Octanol/air (Koa) model:  2.45E+003 
   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 =  76.5359 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.677 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   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    :  2.413E+004
      Log Koc:  4.383 

 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 = 2.541 (BCF = 347.7)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.788E+010  hours   (1.162E+009 days)
    Half-Life from Model Lake : 3.041E+011  hours   (1.267E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.00495         0.22         1000       
   Water     12              1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  5.98            1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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