ChemSpider 2D Image | 2-(4-Chlorophenoxy)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-methylpropanamide | C23H20ClN3O4

2-(4-Chlorophenoxy)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-methylpropanamide

  • Molecular FormulaC23H20ClN3O4
  • Average mass437.876 Da
  • Monoisotopic mass437.114227 Da
  • ChemSpider ID12935950

More details:

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

2-(4-Chlorophenoxy)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-methylpropanamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N-[4-hydroxy-3-méthyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]-2-méthylpropanamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-methylpropanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(4-chlorophenoxy)-N-(4-hydroxy-3-methyl-5-oxazolo[4,5-b]pyridin-2-ylphenyl)-2-methyl- [ACD/Index Name]
2-(4-chlorophenoxy)-2-methyl-N-[(3E)-5-methyl-3-(3H-[1,3]oxazolo[4,5-b]pyridin-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]propanamide
2-(4-chlorophenoxy)-N-(4-hydroxy-3-methyl-5-(oxazolo[4,5-b]pyridin-2-yl)phenyl)-2-methylpropanamide
2-(4-chlorophenoxy)-N-(4-hydroxy-3-methyl-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-2-methylpropanamide
2-(4-Chloro-phenoxy)-N-(4-hydroxy-3-methyl-5-oxazolo[4,5-b]pyridin-2-yl-phenyl)-2-methyl-propionamide
896660-86-9 [RN]
AGN-PC-01AXO5
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 635.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.3±3.0 kJ/mol
    Flash Point: 338.2±31.5 °C
    Index of Refraction: 1.665
    Molar Refractivity: 118.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3296.99
    ACD/KOC (pH 5.5): 11475.06
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3089.47
    ACD/KOC (pH 7.4): 10752.81
    Polar Surface Area: 97 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 319.3±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-016  (Modified Grain method)
    Subcooled liquid VP: 4.57E-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):  0.2436
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14332 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -19.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6853
   Biowin2 (Non-Linear Model)     :   0.3722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6820  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1509  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0145
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5993
 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):  6.09E-011 Pa (4.57E-013 mm Hg)
  Log Koa (Koawin est  ): 24.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E+004 
       Octanol/air (Koa) model:  5.48E+011 
   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 =  62.0173 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.666E+006
      Log Koc:  6.222 

 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 = 2.783 (BCF = 606.7)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.375E+018  hours   (1.406E+017 days)
    Half-Life from Model Lake : 3.682E+019  hours   (1.534E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       2.21e-009       4.14         1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.68            3.89e+004    0          
     Persistence Time: 8.61e+003 hr

    Click to predict properties on the Chemicalize site


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