ChemSpider 2D Image | tesaglitazar | C20H24O7S

tesaglitazar

  • Molecular FormulaC20H24O7S
  • Average mass408.465 Da
  • Monoisotopic mass408.124268 Da
  • ChemSpider ID180999

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Ethoxy-3-[4-(2-{4-[(methylsulfonyl)oxy]phenyl}ethoxy)phenyl]propanoic acid [ACD/IUPAC Name]
(2S)-2-Ethoxy-3-[4-(2-{4-[(methylsulfonyl)oxy]phenyl}ethoxy)phenyl]propansäure [German] [ACD/IUPAC Name]
(2S)-2-Ethoxy-3-[4-[2-[4-[(methylsulfonyl)oxy]phenyl]ethoxy]phenyl]propanoic acid
(S)-2-ethoxy-3-(4-(2-(4-methylsulphonyloxyphenyl)ethoxy)phenyl)propanoic acid
(S)-2-Ethoxy-3-[4-[2-(4-methanesulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
(αS)-α-Ethoxy-4-[2-[4-[(methylsulfonyl)oxy]phenyl]ethoxy]-benzenepropanoic acid
251565-85-2 [RN]
Acide (2S)-2-éthoxy-3-[4-(2-{4-[(méthylsulfonyl)oxy]phényl}éthoxy)phényl]propanoïque [French] [ACD/IUPAC Name]
AR-H 039242
Benzenepropanoic acid, α-ethoxy-4-[2-[4-[(methylsulfonyl)oxy]phenyl]ethoxy]-, (αS)- [ACD/Index Name]
More...

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

6734037O3L [DBID]
8092 [DBID]
AR-H039242XX [DBID]
AZ 242 [DBID]
AZ-242 [DBID]
D01274 [DBID]
UNII:6734037O3L [DBID]
UNII-6734037O3L [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of AstraZeneca UK Ltd. Tocris Bioscience 3965

    • Bio Activity:

      Dual-specificity PPAR?/? agonist (IC50 values are 0.35 and 3.8 ?M for PPAR? and PPAR? respectively). Prevents atherosclerosis progression in E3L.CETP transgenic mice. Also reduces insulin resistance i n obese Zucker rats. Orally active. Tocris Bioscience 3965
      Dual-specificity PPAR?/? agonist (IC50 values are 0.35 and 3.8 ?M for PPAR? and PPAR? respectively). Prevents atherosclerosis progression in E3L.CETP transgenic mice. Also reduces insulin resistance in obese Zucker rats. Orally active. Tocris Bioscience 3965
      Dual-specificity PPARalpha/gamma agonist (IC50 values are 0.35 and 3.8 muM for PPARgamma and PPARalpha respectively). Prevents atherosclerosis progression in E3L.CETP transgenic mice. Also reduces insulin resistance in obese Zucker rats. Orally active. Tocris Bioscience 3965
      Non-selective PPAR Tocris Bioscience 3965
      Nuclear Receptors Tocris Bioscience 3965
      PPAR Receptors Tocris Bioscience 3965
      PPAR?/? agonist Tocris Bioscience 3965
      PPARalpha/gamma agonist Tocris Bioscience 3965
      PPARs Tocris Bioscience 3965

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 611.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 323.5±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 104.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 11.48
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 108 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 319.4±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  5.98
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.527E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -12.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5197
   Biowin2 (Non-Linear Model)     :   0.1020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4446  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1219
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3364
 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):  2.51E-007 Pa (1.88E-009 mm Hg)
  Log Koa (Koawin est  ): 15.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  1.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5693 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1311
      Log Koc:  3.118 

 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: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+011  hours   (4.363E+009 days)
    Half-Life from Model Lake : 1.142E+012  hours   (4.76E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       6.09e-005       3.15         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.984           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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