ChemSpider 2D Image | Aleglitazar | C24H23NO5S

Aleglitazar

  • Molecular FormulaC24H23NO5S
  • Average mass437.508 Da
  • Monoisotopic mass437.129700 Da
  • ChemSpider ID8450255
  • defined stereocentres - 1 of 1 defined stereocentres


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(2S)-2-Methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid [ACD/IUPAC Name]
(2S)-2-Methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propansäure [German] [ACD/IUPAC Name]
475479-34-6 [RN]
Acide (2S)-2-méthoxy-3-{4-[2-(5-méthyl-2-phényl-1,3-oxazol-4-yl)éthoxy]-1-benzothiophén-7-yl}propanoïque [French] [ACD/IUPAC Name]
Aleglitazar [USAN]
Benzo[b]thiophene-7-propanoic acid, α-methoxy-4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]-, (αS)- [ACD/Index Name]
(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoic acid
(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]-7-benzothiophenyl]propanoic acid
(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]benzothiophen-7-yl]propanoic acid
(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]benzothiophen-7-yl]propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R1439 [DBID]
RO0728804 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 356.1±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 45.93
ACD/KOC (pH 5.5): 149.41
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 4.29
Polar Surface Area: 110 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 339.0±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-013  (Modified Grain method)
    Subcooled liquid VP: 7.4E-011 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):  0.1441
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10915 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 :   1.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.110E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -14.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.4473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2084
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5318
 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):  9.87E-009 Pa (7.4E-011 mm Hg)
  Log Koa (Koawin est  ): 19.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  304 
       Octanol/air (Koa) model:  6.04E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.5363 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.417E+004
      Log Koc:  4.974 

 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: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.766E+012  hours   (2.819E+011 days)
    Half-Life from Model Lake : 7.381E+013  hours   (3.075E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       2.13e-005       1.3          1000       
   Water     6.77            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  26.9            8.1e+003     0          
     Persistence Time: 2.48e+003 hr




                    

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