ChemSpider 2D Image | Fenofibrate | C20H21ClO4

Fenofibrate

  • Molecular FormulaC20H21ClO4
  • Average mass360.831 Da
  • Monoisotopic mass360.112823 Da
  • ChemSpider ID3222

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

2-[4-(4-Chlorobenzoyl)phénoxy]-2-méthylpropanoate d'isopropyle [French] [ACD/IUPAC Name]
2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic acid isopropyl ester
Isopropyl-2-[4-(4-chlorbenzoyl)phenoxy]-2-methylpropanoat [German] [ACD/IUPAC Name]
Lipanthyl [Trade name]
Lipantil [Trade name]
Lipidil [Trade name]
Procetofen
Secalip [Trade name]
Supralip [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ABT-335 [DBID]
LF 178 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 165.4±24.9 °C
Index of Refraction: 1.547
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3786.87
ACD/KOC (pH 5.5): 12674.38
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3786.87
ACD/KOC (pH 7.4): 12674.38
Polar Surface Area: 53 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 306.4±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-007  (Modified Grain method)
    MP  (exp database):  80.5 deg C
    Subcooled liquid VP: 2.1E-006 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):  0.1957
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -6.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5223
   Biowin2 (Non-Linear Model)     :   0.5052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0426  (months      )
   Biowin4 (Primary Survey Model) :   3.2922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3858
   Biowin6 (MITI Non-Linear Model):   0.1025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1900
 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):  0.00028 Pa (2.1E-006 mm Hg)
  Log Koa (Koawin est  ): 11.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.279 
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2438 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4341
      Log Koc:  3.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.391E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.001  years  
  Kb Half-Life at pH 7:      50.014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.459 (BCF = 287.4)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.494E+005  hours   (1.039E+004 days)
    Half-Life from Model Lake : 2.721E+006  hours   (1.134E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0156          10.2         1000       
   Water     5.57            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  25.6            1.3e+004     0          
     Persistence Time: 3.58e+003 hr




                    

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