ChemSpider 2D Image | CP 775146 | C26H33NO4

CP 775146

  • Molecular FormulaC26H33NO4
  • Average mass423.544 Da
  • Monoisotopic mass423.240967 Da
  • ChemSpider ID8585496

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-2-(3-(1-(2-(4-isopropylphenyl)acetyl)piperidin-3-yl)phenoxy)-2-methylpropanoic acid
2-(3-{(3S)-1-[(4-Isopropylphenyl)acetyl]-3-piperidinyl}phenoxy)-2-methylpropanoic acid [ACD/IUPAC Name]
2-(3-{(3S)-1-[(4-Isopropylphenyl)acetyl]-3-piperidinyl}phenoxy)-2-methylpropansäure [German] [ACD/IUPAC Name]
702680-17-9 [RN]
Acide 2-(3-{(3S)-1-[2-(4-isopropylphényl)acétyl]-3-pipéridinyl}phénoxy)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
CP 775,146
CP 775146
CP-775146
MFCD19690946 [MDL number]
Propanoic acid, 2-methyl-2-[3-[(3S)-1-[2-[4-(1-methylethyl)phenyl]acetyl]-3-piperidinyl]phenoxy]- [ACD/Index Name]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      5 Axon Medchem 2114
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2114
      no pictogram Axon Medchem 2114
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2114
      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 4190
      Warning Axon Medchem 2114

    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 4190
      PPAR Receptors Tocris Bioscience 4190
      PPARalpha Receptors Tocris Bioscience 4190
      PPARs Tocris Bioscience 4190
      Selective, high affinity PPAR? agonist Tocris Bioscience 4190
      Selective, high affinity PPAR? agonist (Ki values are 24.5 nM for PPAR? and >10 ?M for PPAR? and PPAR? in vitro). Exhibits hypolipidemic activity in vivo. Tocris Bioscience 4190
      Selective, high affinity PPARalpha agonist Tocris Bioscience 4190
      Selective, high affinity PPARalpha agonist (Ki values are 24.5 nM for PPARalpha and >10 muM for PPARbeta and PPARgamma in vitro). Exhibits hypolipidemic activity in vivo. Tocris Bioscience 4190

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

Density: 1.1±0.1 g/cm3
Boiling Point: 605.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 319.8±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 121.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 29.64
ACD/KOC (pH 5.5): 92.85
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 3.81
Polar Surface Area: 67 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 371.9±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-012  (Modified Grain method)
    Subcooled liquid VP: 9.5E-010 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):  0.02078
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22388 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 :   3.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -12.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9407
   Biowin2 (Non-Linear Model)     :   0.9299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0788  (months      )
   Biowin4 (Primary Survey Model) :   3.5457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0938
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5475
 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):  1.27E-007 Pa (9.5E-010 mm Hg)
  Log Koa (Koawin est  ): 18.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  1.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4765 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.132E+004
      Log Koc:  4.961 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+011  hours   (1.297E+010 days)
    Half-Life from Model Lake : 3.397E+012  hours   (1.415E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       1.57e-005       2.81         1000       
   Water     2.71            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  44.9            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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