ChemSpider 2D Image | (4Z)-4-[({4-[(5-Methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]benzyl}oxy)imino]-4-phenylbutanoic acid | C28H26N2O5

(4Z)-4-[({4-[(5-Methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]benzyl}oxy)imino]-4-phenylbutanoic acid

  • Molecular FormulaC28H26N2O5
  • Average mass470.516 Da
  • Monoisotopic mass470.184174 Da
  • ChemSpider ID8131961

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-[({4-[(5-Methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]benzyl}oxy)imino]-4-phenylbutanoic acid [ACD/IUPAC Name]
(4Z)-4-[({4-[(5-Methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]benzyl}oxy)imino]-4-phenylbutansäure [German] [ACD/IUPAC Name]
Acide (4Z)-4-[({4-[(5-méthyl-2-phényl-1,3-oxazol-4-yl)méthoxy]benzyl}oxy)imino]-4-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, γ-[[[4-[(5-methyl-2-phenyl-4-oxazolyl)methoxy]phenyl]methoxy]imino]-, (γZ)- [ACD/Index Name]
(E)-4-(((4-((5-Methyl-2-phenyloxazol-4-yl)methoxy)benzyl)oxy)imino)-4-phenylbutanoic acid
250601-04-8 [RN]
Imiglitazar [INN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 679.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 365.0±34.3 °C
Index of Refraction: 1.596
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 231.81
ACD/KOC (pH 5.5): 709.35
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 3.96
ACD/KOC (pH 7.4): 12.13
Polar Surface Area: 94 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 391.4±7.0 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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-014  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.01479
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -14.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0390
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1673
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0332
 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):  1.8E-009 Pa (1.35E-011 mm Hg)
  Log Koa (Koawin est  ): 20.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+003 
       Octanol/air (Koa) model:  1.39E+008 
   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 =  51.7780 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.479 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    :  2.046E+007
      Log Koc:  7.311 

 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: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.984E+013  hours   (8.268E+011 days)
    Half-Life from Model Lake : 2.165E+014  hours   (9.02E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       3.08e-005       4.96         1000       
   Water     2.79            900          1000       
   Soil      46.2            1.8e+003     1000       
   Sediment  51              8.1e+003     0          
     Persistence Time: 3.55e+003 hr

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