ChemSpider 2D Image | UA2453000 | C17H15ClO4

UA2453000

  • Molecular FormulaC17H15ClO4
  • Average mass318.752 Da
  • Monoisotopic mass318.065887 Da
  • ChemSpider ID58457

More details:

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

2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoic acid
2-(4'-(p-chlorobenzoyl)phenoxy)-2-methylpropionic acid
2-[4-(4-Chlorbenzoyl)phenoxy]-2-methylpropansäure [German] [ACD/IUPAC Name]
2-[4-(4-Chlorobenzoyl)phenoxy]-2-methylpropanoic acid [ACD/IUPAC Name]
2-[4-(4-Chlorobenzoyl)phenoxy]-2-methyl-propanoic acid
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropionic acid
255-626-9 [EINECS]
42017-89-0 [RN]
Acide 2-[4-(4-chlorobenzoyl)phénoxy]-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Fenofibrate Related Compound B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2058973 [DBID]
BGF9MN2HU1 [DBID]
BRN 2058973 [DBID]
CCRIS 7302 [DBID]
LF 153 [DBID]
NSC 281318 [DBID]
NSC281318 [DBID]
UNII:BGF9MN2HU1 [DBID]
UNII-BGF9MN2HU1 [DBID]
α 1081 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      MMP inhibitor;PPAR agonist TargetMol T1402

    • Chemical Class:

      A monocarboxylic acid that is 2-methylpropanoic acid substituted by a 4-(4-chlorobenzoyl)phenoxy group at position 2. It is a metabolite of the drug fenofibrate. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83469, CHEBI:83469

    • 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, version: 14.00

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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