ChemSpider 2D Image | 2-(4-{2-[2-(4-Biphenylyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}phenoxy)-2-methylpropanoic acid | C28H27NO5

2-(4-{2-[2-(4-Biphenylyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}phenoxy)-2-methylpropanoic acid

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID8065990

More details:

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

2-(4-{2-[2-(4-Biphenylyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}phenoxy)-2-methylpropanoic acid [ACD/IUPAC Name]
2-(4-{2-[2-(4-Biphenylyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}phenoxy)-2-methylpropansäure [German] [ACD/IUPAC Name]
2-(4-{2-[2-(biphenyl-4-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy}phenoxy)-2-methylpropanoic acid
Acide 2-(4-{2-[2-(4-biphénylyl)-5-méthyl-1,3-oxazol-4-yl]éthoxy}phénoxy)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[4-[2-(2-[1,1'-biphenyl]-4-yl-5-methyl-4-oxazolyl)ethoxy]phenoxy]-2-methyl- [ACD/Index Name]
2-{4-[2-(2-{[1,1'-biphenyl]-4-yl}-5-methyl-1,3-oxazol-4-yl)ethoxy]phenoxy}-2-methylpropanoic acid
2-{4-[2-(2-Biphenyl-4-yl-5-methyl-oxazol-4-yl)-ethoxy]-phenoxy}-2-methyl-propionic acid
2-methyl-2-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
328918-26-9 [RN]
CHEMBL25259
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LY-465608 [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: 657.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 351.4±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 107.37
ACD/KOC (pH 5.5): 238.86
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 4.16
ACD/KOC (pH 7.4): 9.25
Polar Surface Area: 82 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 381.7±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-014  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.005419
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011983 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 :   1.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.466E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -13.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9197
   Biowin2 (Non-Linear Model)     :   0.9469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0966  (months      )
   Biowin4 (Primary Survey Model) :   3.4418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1331
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6045
 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):  3.53E-009 Pa (2.65E-011 mm Hg)
  Log Koa (Koawin est  ): 19.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  849 
       Octanol/air (Koa) model:  2.28E+007 
   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 =  45.3932 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.828 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    :  1.822E+006
      Log Koc:  6.261 

 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: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.876E+011  hours   (3.282E+010 days)
    Half-Life from Model Lake : 8.592E+012  hours   (3.58E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.000223        5.65         1000       
   Water     1.39            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  55              1.3e+004     0          
     Persistence Time: 6.02e+003 hr

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