ChemSpider 2D Image | N-[2-Methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | C22H17N3O5

N-[2-Methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

  • Molecular FormulaC22H17N3O5
  • Average mass403.388 Da
  • Monoisotopic mass403.116821 Da
  • ChemSpider ID4985872

More details:

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

1,4-Benzodioxin-6-carboxamide, 2,3-dihydro-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]-2,3-dihydro-1,4-benzodioxin-6-carboxamid [German] [ACD/IUPAC Name]
N-[2-Methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [ACD/IUPAC Name]
N-[2-Méthoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [French] [ACD/IUPAC Name]
887690-88-2 [RN]
AC1O5K57
AGN-PC-0LU66R
AKOS000589256
MCULE-6803199473
MolPort-002-027-442
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13692259 [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: 522.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.7±30.1 °C
    Index of Refraction: 1.677
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.36
    ACD/KOC (pH 5.5): 867.43
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.36
    ACD/KOC (pH 7.4): 867.42
    Polar Surface Area: 96 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 289.9±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-014  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  13.6
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -19.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1614
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0791  (months      )
   Biowin4 (Primary Survey Model) :   3.7025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3382
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3762
 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):  2.76E-009 Pa (2.07E-011 mm Hg)
  Log Koa (Koawin est  ): 21.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  2.25E+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 =  66.0957 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.942 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    :  1.516E+005
      Log Koc:  5.181 

 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 = 1.402 (BCF = 25.24)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.223E+017  hours   (3.426E+016 days)
    Half-Life from Model Lake : 8.971E+018  hours   (3.738E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       6.19e-010       3.88         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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