ChemSpider 2D Image | Bezafibrate | C19H20ClNO4

Bezafibrate

  • Molecular FormulaC19H20ClNO4
  • Average mass361.819 Da
  • Monoisotopic mass361.108093 Da
  • ChemSpider ID35728

More details:



Featured data source



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

2-(4-{2-[(4-Chlorbenzoyl)amino]ethyl}phenoxy)-2-methylpropansäure [German] [ACD/IUPAC Name]
2-(4-{2-[(4-Chlorobenzoyl)amino]ethyl}phenoxy)-2-methylpropanoic acid [ACD/IUPAC Name]
2-[4-[2-[(4-Chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic Acid
2-[p-[2-(p-Chlorobenzamido)ethyl]phenoxy]-2-methylpropionic Acid
255-567-9 [EINECS]
3968
41859-67-0 [RN]
a-[4-(4-Chlorobenzoylaminoethyl)phenoxy]isobutyric Acid
Acide 2-(4-{2-[(4-chlorobenzoyl)amino]éthyl}phénoxy)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Bezafibrate [BAN] [INN] [JAN] [JP15] [USAN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BF 759 [DBID]
B7273_SIGMA [DBID]
BF-759 [DBID]
Bio2_000034 [DBID]
Bio2_000514 [DBID]
BM 15075 [DBID]
BM-15075 [DBID]
BRN 4267656 [DBID]
CHEBI:31284 [DBID]
D01366 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 LKT Labs [B1898]
      C10AB02 Wikidata Q577387
      GHS07 Biosynth W-106291
      H302 Biosynth W-106291
      H302 LKT Labs [B1898]
      None LKT Labs [B1898]
      Warning Biosynth W-106291
      Xn LKT Labs [B1898]
    • Target Organs:

      PPAR agonist TargetMol T0841
    • Chemical Class:

      A monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia. ChEBI CHEBI:47612
    • Drug Status:

      approved BIONET-Key Organics HS-0040
    • Compound Source:

      synthetic Microsource [01502046]
    • Bio Activity:

      Bezafibrate(BM15075) is the first clinically tested dual and pan-PPAR co-agonism. MedChem Express
      Bezafibrate(BM15075) is the first clinically tested dual and pan-PPAR co-agonism.; Target: PPAR; Bezafibrate is a lipid-lowering fibric acid derivative. MedChem Express HY-B0637
      Cell Cycle/DNA Damage MedChem Express HY-B0637
      Cell Cycle/DNA Damage; MedChem Express HY-B0637
      Metabolism TargetMol T0841
      PPAR MedChem Express HY-B0637
      PPAR?? TargetMol T0841

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

Density: 1.3±0.1 g/cm3
Boiling Point: 572.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 299.8±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 11.70
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 287.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-011  (Modified Grain method)
    MP  (exp database):  186 deg C
    Subcooled liquid VP: 2.94E-009 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):  1.224
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9265 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 :   2.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.380E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -13.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6784
   Biowin2 (Non-Linear Model)     :   0.5724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1583  (months      )
   Biowin4 (Primary Survey Model) :   3.6065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2728
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1219
 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):  3.92E-007 Pa (2.94E-009 mm Hg)
  Log Koa (Koawin est  ): 17.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65 
       Octanol/air (Koa) model:  5.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2801 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1466
      Log Koc:  3.166 

 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: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.253E+011  hours   (2.189E+010 days)
    Half-Life from Model Lake : 5.731E+012  hours   (2.388E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       1.33e-006       6.37         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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