ChemSpider 2D Image | N-[2-Methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide | C21H15N3O4

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

  • Molecular FormulaC21H15N3O4
  • Average mass373.362 Da
  • Monoisotopic mass373.106262 Da
  • ChemSpider ID929433

More details:






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

1,3-Benzodioxole-5-carboxamide, N-(2-methyl-4-oxazolo[4,5-b]pyridin-2-ylphenyl)- [ACD/Index Name]
N-[2-Methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-[2-Methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-[2-Méthyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
756486-97-2 [RN]
Benzo[1,3]dioxole-5-carboxylic acid (2-methyl-4-oxazolo[4,5-b]pyridin-2-yl-phenyl)-amide
N-(2-methyl-4-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-1,3-benzodioxole-5-carboxamide

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

BAS 07437565 [DBID]
ZINC00809546 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 480.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.5±28.7 °C
    Index of Refraction: 1.705
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.93
    ACD/KOC (pH 5.5): 1127.70
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.93
    ACD/KOC (pH 7.4): 1127.70
    Polar Surface Area: 86 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 68.0±3.0 dyne/cm
    Molar Volume: 264.4±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) =  3.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  596.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  257.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.65E-013  (Modified Grain method)
        Subcooled liquid VP: 9.18E-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):  8.122
           log Kow used: 3.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7232 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.01E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.603E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.21  (KowWin est)
      Log Kaw used:  -18.085  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.295
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0984
       Biowin2 (Non-Linear Model)     :   0.9958
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1288  (months      )
       Biowin4 (Primary Survey Model) :   3.6002  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2536
       Biowin6 (MITI Non-Linear Model):   0.0432
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7264
     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):  1.22E-008 Pa (9.18E-011 mm Hg)
      Log Koa (Koawin est  ): 21.295
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  245 
           Octanol/air (Koa) model:  4.84E+008 
       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 =  45.7894 E-12 cm3/molecule-sec
          Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.803 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    :  4.253E+004
          Log Koc:  4.629 
    
     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 = 1.771 (BCF = 58.99)
           log Kow used: 3.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.01E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.628E+016  hours   (2.345E+015 days)
        Half-Life from Model Lake :  6.14E+017  hours   (2.558E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.93  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.79  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       1.69e-009       5.61         1000       
       Water     9.89            1.44e+003    1000       
       Soil      89.7            2.88e+003    1000       
       Sediment  0.412           1.3e+004     0          
         Persistence Time: 2.76e+003 hr
    
    
    
    
                        

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