ChemSpider 2D Image | Naveglitazar | C25H26O6

Naveglitazar

  • Molecular FormulaC25H26O6
  • Average mass422.470 Da
  • Monoisotopic mass422.172943 Da
  • ChemSpider ID8064156
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Methoxy-3-(4-(3-(4-phenoxyphenoxy)propoxy)phenyl)propanoic acid
(2S)-2-Methoxy-3-{4-[3-(4-phenoxyphenoxy)propoxy]phenyl}propanoic acid [ACD/IUPAC Name]
(2S)-2-Methoxy-3-{4-[3-(4-phenoxyphenoxy)propoxy]phenyl}propansäure [German] [ACD/IUPAC Name]
476436-68-7 [RN]
Acide (2S)-2-méthoxy-3-{4-[3-(4-phénoxyphénoxy)propoxy]phényl}propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-methoxy-4-(3-(4-phenoxyphenoxy)propoxy)-, (αS)-
Benzenepropanoic acid, α-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]-, (αS)- [ACD/Index Name]
Naveglitazar [USAN]
Y995M7GM0G
(2S)-2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8472 [DBID]
LY519818 [DBID]
LY9818 [DBID]
CHEMBL181954 [DBID]
LY-519818 [DBID]
LY-818 [DBID]
LY-9818 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 587.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 197.7±23.6 °C
    Index of Refraction: 1.578
    Molar Refractivity: 117.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 17.19
    ACD/KOC (pH 5.5): 74.04
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.12
    Polar Surface Area: 74 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 352.6±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) =  5.81
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  548.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  235.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.88E-012  (Modified Grain method)
        Subcooled liquid VP: 1.63E-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):  0.06047
           log Kow used: 5.81 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.095617 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 :   4.80E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.163E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.81  (KowWin est)
      Log Kaw used:  -11.707  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.517
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8502
       Biowin2 (Non-Linear Model)     :   0.9659
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3943  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7817  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3727
       Biowin6 (MITI Non-Linear Model):   0.1161
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0120
     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):  2.17E-007 Pa (1.63E-009 mm Hg)
      Log Koa (Koawin est  ): 17.517
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  13.8 
           Octanol/air (Koa) model:  8.07E+004 
       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 =  82.0154 E-12 cm3/molecule-sec
          Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.565 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    :  2.341E+004
          Log Koc:  4.369 
    
     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: 5.81 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.507E+010  hours   (1.045E+009 days)
        Half-Life from Model Lake : 2.735E+011  hours   (1.14E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              91.15  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.38  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       0.000176        3.13         1000       
       Water     3.97            900          1000       
       Soil      52.2            1.8e+003     1000       
       Sediment  43.9            8.1e+003     0          
         Persistence Time: 3.15e+003 hr
    
    
    
    
                        

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