ChemSpider 2D Image | N-[2-Methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-2-carboxamide | C22H15N3O4

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

  • Molecular FormulaC22H15N3O4
  • Average mass385.372 Da
  • Monoisotopic mass385.106262 Da
  • ChemSpider ID4997415

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

2-Benzofurancarboxamide, N-(2-methoxy-5-oxazolo[4,5-b]pyridin-2-ylphenyl)- [ACD/Index Name]
N-[2-Methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-[2-Methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-[2-Méthoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
886635-87-6 [RN]
AC1O6AH7
AGN-PC-0LUDP4
AKOS000463461
AP-970/43374496
Benzofuran-2-carboxylic acid (2-methoxy-5-oxazolo[4,5-b]pyridin-2-yl-phenyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13692286 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 489.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.6±28.7 °C
    Index of Refraction: 1.710
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 465.56
    ACD/KOC (pH 5.5): 2827.07
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 465.55
    ACD/KOC (pH 7.4): 2827.01
    Polar Surface Area: 90 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 277.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-014  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  0.8369
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.811E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -17.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9061
   Biowin2 (Non-Linear Model)     :   0.9224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2352  (months      )
   Biowin4 (Primary Survey Model) :   3.5743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0217
   Biowin6 (MITI Non-Linear Model):   0.0064
 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):  4.56E-009 Pa (3.42E-011 mm Hg)
  Log Koa (Koawin est  ): 20.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  658 
       Octanol/air (Koa) model:  6.35E+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 =  69.1258 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.857 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    :  3.613E+005
      Log Koc:  5.558 

 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 = 1.593 (BCF = 39.21)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+016  hours   (5.309E+014 days)
    Half-Life from Model Lake :  1.39E+017  hours   (5.792E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       2.2e-008        3.71         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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