ChemSpider 2D Image | {4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid | C21H17F4NO3S2

{4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid

  • Molecular FormulaC21H17F4NO3S2
  • Average mass471.488 Da
  • Monoisotopic mass471.058594 Da
  • ChemSpider ID8110086

More details:






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

{4-[({2-[3-Fluor-4-(trifluormethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}essigsäure [German] [ACD/IUPAC Name]
{4-[({2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[4-[[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methyl]thio]-2-methylphenoxy]- [ACD/Index Name]
Acide {4-[({2-[3-fluoro-4-(trifluorométhyl)phényl]-4-méthyl-1,3-thiazol-5-yl}méthyl)sulfanyl]-2-méthylphénoxy}acétique [French] [ACD/IUPAC Name]
[317318-84-6]
[4-?[[[2-?[3-?FLUORO-?4-?(TRIFLUOROMETHYL)PHENYL]-?4-?METHYL-?5-?THIAZOLYL]METHYL]THIO]-?2-?METHYL PHENOXY]-?ACETIC ACID
[4-[[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methyl]thio]-2-methyl phenoxy]-acetic acid
[4-[[[2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methyl]thio]-2-methylphenoxy]acetic acid
{4-[2-(3-Fluoro-4-trifluoromethyl-phenyl)-4-methyl-thiazol-5-ylmethylsulfanyl]-2-methyl-phenoxy}-acetic acid
2-(4-(((2-(3-Fluoro-4-(trifluoromethyl)phenyl)-4-methylthiazol-5-yl)methyl)thio)-2-methylphenoxy)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C15625 [DBID]
G3295_SIGMA [DBID]
GW 0742 [DBID]
GW-0742 [DBID]
GW-610742 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 095298
      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 2229
    • Bio Activity:

      Cell Cycle/DNA Damage; MedChem Express HY-13928
      Highly selective, potent PPAR? agonist Tocris Bioscience 2229
      Highly selective, potent PPARdelta agonist Tocris Bioscience 2229
      Nuclear Receptors Tocris Bioscience 2229
      Potent and highly selective PPAR? agonist. EC50 values are 0.001, 1.1 and 2 ?M for transactivation of human PPAR?, -?, and -? receptors respectively. Neuroprotective in rat cerebellar granule neuronal cultures after brief (12-hour) exposure but exhibits inherent toxicity after prolonged (48-hour) incubation. Increases rate of fatty acid oxidation and protects against ischemia/reperfusion injury in neonatal and adult cardiomyocytes. Tocris Bioscience 2229
      Potent and highly selective PPAR? agonist. EC50 values are 0.001, 1.1 and 2 ?M for transactivation of human PPAR?, -?, and -? receptors respectively. Neuroprotective in rat cerebellar granule neuronal cultures after brief (12-hour) exposure but exhibits inherent toxicity after prolonged (48-hour) incubation. Increases rate of fatty acid oxidation and protects against ischemia/reperfusion injury in neonatal and adult cardiomyocytes. Tocris Bioscience 2229
      Potent and highly selective PPARdelta agonist. EC50 values are 0.001, 1.1 and 2 muM for transactivation of human PPARdelta, -alpha, and -gamma receptors respectively. Neuroprotective in rat cerebellar granule neuronal cultures after brief (12-hour) exposure but exhibits inherent toxicity after prolonged (48-hour) incubation. Increases rate of fatty acid oxidation and protects against ischemia/reperfusion injury in neonatal and adult cardiomyocytes. Tocris Bioscience 2229
      PPAR MedChem Express HY-13928
      PPAR Receptors Tocris Bioscience 2229
      PPARdelta Receptors Tocris Bioscience 2229
      PPARs Tocris Bioscience 2229

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

Density: 1.5±0.1 g/cm3
Boiling Point: 591.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.5±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 111.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 47.63
ACD/KOC (pH 5.5): 121.71
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 5.93
Polar Surface Area: 113 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 322.5±5.0 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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.005564
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014308 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 :   2.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.032E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -11.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4934
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1187
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0966
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 18.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  1.03E+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 =  42.9901 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.986 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    :  9.133E+005
      Log Koc:  5.961 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.779E+010  hours   (1.991E+009 days)
    Half-Life from Model Lake : 5.214E+011  hours   (2.172E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       3.25e-005       5.97         1000       
   Water     0.742           4.32e+003    1000       
   Soil      54.6            8.64e+003    1000       
   Sediment  44.6            3.89e+004    0          
     Persistence Time: 1.44e+004 hr




                    

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