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

N-[2-Methyl-3-([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 ID932075

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

1,3-Benzodioxole-5-carboxamide, N-(2-methyl-3-oxazolo[4,5-b]pyridin-2-ylphenyl)- [ACD/Index Name]
N-[2-Methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-[2-Methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-[2-Méthyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
2H-benzo[3,4-d]1,3-dioxolan-5-yl-N-(2-methyl-3-(1,3-oxazolo[4,5-b]pyridin-2-yl)phenyl)carboxamide
708231-42-9 [RN]
AC1LLZ0L
AGN-PC-0K0F91
Benzo[1,3]dioxole-5-carboxylic acid (2-methyl-3-oxazolo[4,5-b]pyridin-2-yl-phenyl)-amide
Benzo[1,3]dioxole-5-carboxylic acid, (2-methyl-3-oxazolo[4,5-b]pyridin-2-ylphenyl)amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3805/0161503 [DBID]
BAS 08878362 [DBID]
MLS000115762 [DBID]
SMR000092785 [DBID]
ZINC00813972 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 483.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.4±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: 3.27
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.83
ACD/KOC (pH 5.5): 898.28
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.83
ACD/KOC (pH 7.4): 898.28
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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-013  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  263
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2406.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.837E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -16.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1399
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2277  (months      )
   Biowin4 (Primary Survey Model) :   3.4265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1400
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5312
 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):  1.6E-008 Pa (1.2E-010 mm Hg)
  Log Koa (Koawin est  ): 18.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  188 
       Octanol/air (Koa) model:  3.14E+005 
   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 = 291.1628 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.450 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  3689
      Log Koc:  3.567 

 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 = 0.409 (BCF = 2.565)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.147E+015  hours   (8.945E+013 days)
    Half-Life from Model Lake : 2.342E+016  hours   (9.758E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       6.36e-008       0.756        1000       
   Water     35.9            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.46e+003 hr




                    

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