Fenofibric acid C17H15ClO4 structure

Flashcard maker : Cindy Krause

Molecular Formula C17H15ClO4
Average mass 318.752 Da
Density 1.3±0.1 g/cm3
Boiling Point 486.5±35.0 °C at 760 mmHg
Flash Point 248.0±25.9 °C
Molar Refractivity 83.0±0.3 cm3
Polarizability 32.9±0.5 10-24cm3
Surface Tension 49.1±3.0 dyne/cm
Molar Volume 247.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      182-184 °C LabNetwork LN00202193
    • Experimental Solubility:

      DMSO 60 mg/ml; Water < 1 mg/ml MedChem Express HY-B0760
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 099874
    • Target Organs:

      MMP inhibitor;PPAR agonist TargetMol T1402
    • Drug Status:

      approved BIONET-Key Organics KS-1234
    • Bio Activity:

      Fenofibric acid is a lipid regulating agent available as delayed release capsules for oral administration. MedChem Express
      Fenofibric acid is a lipid regulating agent available as delayed release capsules for oral administration.; Target: Others; MedChem Express HY-B0760
      Fenofibric acid is a lipid regulating agent available as delayed release capsules for oral administration.;Target: MedChem Express HY-B0760
      Metabolism; Proteases/Proteasome TargetMol T1402
      MMP;PPAR?? TargetMol T1402
      Others MedChem Express HY-B0760

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 486.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 248.0±25.9 °C
Index of Refraction: 1.585
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 2.96
ACD/KOC (pH 5.5): 15.77
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 247.7±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) = 4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 441.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 185.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.71E-008 (Modified Grain method)
 Subcooled liquid VP: 8.07E-007 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): 9.114
 log Kow used: 4.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 43.899 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.90E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.869E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.00 (KowWin est)
 Log Kaw used: -9.491 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.491
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4409
 Biowin2 (Non-Linear Model) : 0.0564
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3600 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5095 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3983
 Biowin6 (MITI Non-Linear Model): 0.0992
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8501
 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): 0.000108 Pa (8.07E-007 mm Hg)
 Log Koa (Koawin est ): 13.491
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0279 
 Octanol/air (Koa) model: 7.6 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.502 
 Mackay model : 0.69 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.3253 E-12 cm3/molecule-sec
 Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.749 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 284.5
 Log Koc: 2.454 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 4.00 (estimated)

 Volatilization from Water:
 Henry LC: 7.9E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.323E+008 hours (5.513E+006 days)
 Half-Life from Model Lake : 1.443E+009 hours (6.014E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 30.06 percent
 Total biodegradation: 0.32 percent
 Total sludge adsorption: 29.74 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 0.000135 11.5 1000 
 Water 10.9 900 1000 
 Soil 86.5 1.8e+003 1000 
 Sediment 2.58 8.1e+003 0 
 Persistence Time: 1.89e+003 hr




 

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