ChemSpider 2D Image | 3,5-Dimethoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzyl]benzamide | C22H19N3O4

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

  • Molecular FormulaC22H19N3O4
  • Average mass389.404 Da
  • Monoisotopic mass389.137543 Da
  • ChemSpider ID2415513

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

3,5-Dimethoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzyl]benzamid [German] [ACD/IUPAC Name]
3,5-Dimethoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzyl]benzamide [ACD/IUPAC Name]
3,5-Diméthoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)benzyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dimethoxy-N-[(4-oxazolo[4,5-b]pyridin-2-ylphenyl)methyl]- [ACD/Index Name]
3,5-dimethoxy-N-(4-[1,3]oxazolo[4,5-b]pyridin-2-ylbenzyl)benzamide
3,5-Dimethoxy-N-(4-oxazolo[4,5-b]pyridin-2-yl-benzyl)-benzamide
3,5-dimethoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
878415-92-0 [RN]
AC1MKVWT
AGN-PC-0KQ1D8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12994103 [DBID]
ZINC04414542 [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: 562.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.1±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 121.32
    ACD/KOC (pH 5.5): 1079.64
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.32
    ACD/KOC (pH 7.4): 1079.64
    Polar Surface Area: 86 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 307.1±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) =  3.54

 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):  3.397
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.741E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -18.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0361
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1682  (months      )
   Biowin4 (Primary Survey Model) :   3.6456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0980
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4965
 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  ): 21.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  259 
       Octanol/air (Koa) model:  1.18E+009 
   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 = 130.7138 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 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    :  3.469E+005
      Log Koc:  5.540 

 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 = 2.023 (BCF = 105.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.565E+016  hours   (2.735E+015 days)
    Half-Life from Model Lake : 7.161E+017  hours   (2.984E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       1.52e-009       1.96         1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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