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ChemSpider 2D Image | clofibrate | C12H15ClO3

clofibrate

  • Molecular FormulaC12H15ClO3
  • Average mass242.699 Da
  • Monoisotopic mass242.070969 Da
  • ChemSpider ID2694

More details:



Featured data source



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

2-(4-Chlorophénoxy)-2-méthylpropanoate d'éthyle [French] [ACD/IUPAC Name]
2-(4-Chlorophenoxy)-2-methylpropionic acid ethyl ester
2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester
211-277-4 [EINECS]
637-07-0 [RN]
Chlorfenisate
clofibrate [BAN] [INN] [JAN] [Wiki]
clofibrate [French] [INN]
clofibrato [Spanish] [INN]
More...

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

1530 [DBID]
HPN91K7FU3 [DBID]
UE9480000 [DBID]
AIDS125664 [DBID]
AIDS-125664 [DBID]
AY 61123 [DBID]
AY-61123 [DBID]
BCBcMAP01_000104 [DBID]
Bio1_000146 [DBID]
Bio1_000635 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34254]
    • Toxicity:

      Organic Compound; Organochloride; Ether; Ester; Drug; Anticholesteremic Agent; Metabolite; Synthetic Compound; Hypolipidemic Agent Toxin, Toxin-Target Database T3D4784
    • Safety:

      20/21/22 Novochemy [NC-34254]
      20/21/36/37/39 Novochemy [NC-34254]
      C10AB01 Wikidata Q2701912
      Carc., Xn LKT Labs [C4557]
      GHS07; GHS09 Novochemy [NC-34254]
      H302 H351 LKT Labs [C4557]
      H304; H403 Novochemy [NC-34254]
      Harmful/Irritant SynQuest 2623-5-20
      P301+P310; P337+P313 Novochemy [NC-34254]
      R22 Novochemy [NC-34254]
      R22;R40 LKT Labs [C4557]
      Warning Novochemy [NC-34254]
    • Target Organs:

      PPAR agonist TargetMol T1298
    • Chemical Class:

      The ethyl ester of clofibric acid. ChEBI CHEBI:3750, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3750
    • Compound Source:

      synthetic Microsource [01503429]
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-B0287
      Cell Cycle/DNA Damage; NF-KB; MedChem Express HY-B0287
      Clofibrate (Atromid-S), a fibric acid derivative used in the treatment of hyperlipoproteinemia type III and severe hypertriglyceridemia.; Target: PPAR alpha; Clofibrate treatment significantly increased PPAR? protein expression and PPAR? activity in SHR rats, but not in WKY rats. MedChem Express HY-B0287
      Metabolism TargetMol T1298
      Non-selective PPAR Tocris Bioscience 824
      Nuclear Receptors Tocris Bioscience 824
      PPAR MedChem Express HY-B0287
      PPAR agonist Tocris Bioscience 0824, 824
      PPAR agonist (EC50 values are 50, 500 and > 100 ?M at PPAR?, PPAR? and PPAR? respectively). Antihyperlipoproteinemic. Tocris Bioscience 0824, 824
      PPAR agonist (EC50 values are 50, 500 and > 100 muM at PPARalpha, PPARgamma and PPARdelta respectively). Antihyperlipoproteinemic. Tocris Bioscience 824
      PPAR Receptors Tocris Bioscience 824
      PPAR?? TargetMol T1298
      PPARs Tocris Bioscience 824
  • Gas Chromatography
    • Retention Index (Kovats):

      1629 (estimated with error: 89) NIST Spectra mainlib_245138, replib_11749, replib_247790, replib_333998, replib_379501
    • Retention Index (Normal Alkane):

      1535.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 637070; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      1524 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 130 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 637070; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 11, 1987, 8-11.) NIST Spectra nist ri
      1515 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 637070; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1549 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 637070; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1566.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 637070; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 274.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 115.1±19.9 °C
Index of Refraction: 1.505
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 280.99
ACD/KOC (pH 5.5): 1969.61
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 280.99
ACD/KOC (pH 7.4): 1969.61
Polar Surface Area: 36 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 211.5±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00254  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  149 @ 20 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.97
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.868E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -3.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5717
   Biowin2 (Non-Linear Model)     :   0.8958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6864
   Biowin6 (MITI Non-Linear Model):   0.6073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1450
 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):  0.339 Pa (0.00254 mm Hg)
  Log Koa (Koawin est  ): 7.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-006 
       Octanol/air (Koa) model:  2.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00032 
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.000215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8922 E-12 cm3/molecule-sec
      Half-Life =     1.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  431.2
      Log Koc:  2.635 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.088 (BCF = 122.6)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      99.56  hours   (4.148 days)
    Half-Life from Model Lake :       1217  hours   (50.7 days)

 Removal In Wastewater Treatment:
    Total removal:              16.46  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.82  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.949           28.9         1000       
   Water     17.2            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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