ChemSpider 2D Image | acetamide, 2-(4-methoxyphenoxy)-N-(2-methyl-5-oxazolo[4,5-b]pyridin-2-ylphenyl)- | C22H19N3O4

acetamide, 2-(4-methoxyphenoxy)-N-(2-methyl-5-oxazolo[4,5-b]pyridin-2-ylphenyl)-

  • Molecular FormulaC22H19N3O4
  • Average mass389.404 Da
  • Monoisotopic mass389.137543 Da
  • ChemSpider ID966008

More details:

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

2-(4-Methoxyphenoxy)-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Méthoxyphénoxy)-N-[2-méthyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
acetamide, 2-(4-methoxyphenoxy)-N-(2-methyl-5-oxazolo[4,5-b]pyridin-2-ylphenyl)-
2-(4-methoxyphenoxy)-N-(2-methyl-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)acetamide
2-(4-Methoxy-phenoxy)-N-(2-methyl-5-oxazolo[4,5-b]pyridin-2-yl-phenyl)-acetamide
2-(4-methoxyphenoxy)-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
361475-84-5 [RN]
AGN-PC-0K10SO
AKOS000464143
MCULE-3069121342
More...

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

BAS 02765331 [DBID]
EU-0005211 [DBID]
ZINC00878108 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 597.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.4±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 219.50
    ACD/KOC (pH 5.5): 1650.44
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 219.50
    ACD/KOC (pH 7.4): 1650.44
    Polar Surface Area: 86 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 299.8±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-013  (Modified Grain method)
    Subcooled liquid VP: 8.7E-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):  4.843
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.624E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -17.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0908
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0933  (months      )
   Biowin4 (Primary Survey Model) :   3.5770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2442
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7554
 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):  1.16E-008 Pa (8.7E-011 mm Hg)
  Log Koa (Koawin est  ): 20.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  259 
       Octanol/air (Koa) model:  8.71E+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 =  65.9173 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.947 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    :  1.803E+005
      Log Koc:  5.256 

 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 = 1.884 (BCF = 76.64)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.312E+015  hours   (3.047E+014 days)
    Half-Life from Model Lake : 7.977E+016  hours   (3.324E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       1.39e-008       3.9          1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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