ChemSpider 2D Image | 4-Methoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide | C20H15N3O3

4-Methoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide

  • Molecular FormulaC20H15N3O3
  • Average mass345.351 Da
  • Monoisotopic mass345.111328 Da
  • ChemSpider ID3548297

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

4-Methoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide [ACD/IUPAC Name]
4-Méthoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-N-(4-oxazolo[4,5-b]pyridin-2-ylphenyl)- [ACD/Index Name]
(4-methoxyphenyl)-N-(4-(1,3-oxazolo[4,5-b]pyridin-2-yl)phenyl)carboxamide
431907-80-1 [RN]
4-methoxy-N-(4-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)benzamide
4-Methoxy-N-(4-oxazolo[4,5-b]pyridin-2-yl-phenyl)-benzamide
AC1N8IO4
AGN-PC-0L9JDZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0013424 [DBID]
NCGC00100158-01 [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: 448.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 225.2±25.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 98.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 201.35
    ACD/KOC (pH 5.5): 1551.59
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 201.35
    ACD/KOC (pH 7.4): 1551.59
    Polar Surface Area: 77 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 260.9±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-012  (Modified Grain method)
    Subcooled liquid VP: 7.15E-010 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):  11.21
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -16.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9252
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0974
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6831
 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):  9.53E-008 Pa (7.15E-010 mm Hg)
  Log Koa (Koawin est  ): 19.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.5 
       Octanol/air (Koa) model:  1.13E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9380 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.856 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    :  5.878E+004
      Log Koc:  4.769 

 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 = 1.798 (BCF = 62.78)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+015  hours   (4.896E+013 days)
    Half-Life from Model Lake : 1.282E+016  hours   (5.341E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.4e-008        5.71         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.476           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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