ChemSpider 2D Image | {4-[(2-Ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy}(phenyl)acetic acid | C31H37N3O3

{4-[(2-Ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy}(phenyl)acetic acid

  • Molecular FormulaC31H37N3O3
  • Average mass499.644 Da
  • Monoisotopic mass499.283478 Da
  • ChemSpider ID167165

More details:






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

{4-[(2-Ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy}(phenyl)acetic acid [ACD/IUPAC Name]
{4-[(2-Ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy}(phenyl)essigsäure [German] [ACD/IUPAC Name]
Acide {4-[(2-éthyl-5,7-diméthyl-3H-imidazo[4,5-b]pyridin-3-yl)méthyl]-2,6-dipropylphénoxy}(phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[4-[(2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl]-2,6-dipropylphenoxy]- [ACD/Index Name]
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-2,6-dipropyl-phenoxy]-phenyl-acetic acid
153275-22-0 [RN]
1873-77-4 [RN]
2-(4-((2-Ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl)-2,6-dipropylphenoxy)-2-phenylacetic acid
Diprop-drop-phac acid
α-((1-((2-ethyl-5,7-dimethylimidazo(4,5-b)pyridin-3-yl)methyl)-3,5-dipropylphenyl-4-yl)oxy)pheny
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 664.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 355.5±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 147.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 392.64
ACD/KOC (pH 5.5): 482.15
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 60.49
ACD/KOC (pH 7.4): 74.28
Polar Surface Area: 77 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 433.8±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) =  8.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-016  (Modified Grain method)
    Subcooled liquid VP: 2.31E-013 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):  7.702e-005
       log Kow used: 8.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00072733 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.62  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1157
   Biowin2 (Non-Linear Model)     :   0.9704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0492  (months      )
   Biowin4 (Primary Survey Model) :   3.2518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3818
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6143
 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):  3.08E-011 Pa (2.31E-013 mm Hg)
  Log Koa (Koawin est  ): 21.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+004 
       Octanol/air (Koa) model:  1.79E+009 
   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 = 247.1359 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 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    :  5.719E+006
      Log Koc:  6.757 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.348E+011  hours   (3.895E+010 days)
    Half-Life from Model Lake :  1.02E+013  hours   (4.249E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00728         1.04         1000       
   Water     1.32            1.44e+003    1000       
   Soil      33.5            2.88e+003    1000       
   Sediment  65.2            1.3e+004     0          
     Persistence Time: 5.07e+003 hr




                    

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