ChemSpider 2D Image | 2-Methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline | C13H11N3O

2-Methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline

  • Molecular FormulaC13H11N3O
  • Average mass225.246 Da
  • Monoisotopic mass225.090210 Da
  • ChemSpider ID679068

More details:

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

2-Methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilin [German] [ACD/IUPAC Name]
2-Methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline [ACD/IUPAC Name]
2-Méthyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline [French] [ACD/IUPAC Name]
2-methyl-3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}aniline
328907-88-6 [RN]
Benzenamine, 2-methyl-3-oxazolo[4,5-b]pyridin-2-yl- [ACD/Index Name]
(2-methyl-3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)amine
2-methyl-3-(oxazolo[4,5-b]pyridin-2-yl)aniline
2-methyl-3-[1,3]oxazolo[4,5-b]pyridin-2-ylaniline
2-Methyl-3-oxazolo[4,5-b]pyridin-2-yl-phenylamine

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

BAS 02723674 [DBID]
EU-0004602 [DBID]
MFCD01128393 [DBID]
ZINC00266879 [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: 397.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.4±26.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 66.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.49
    ACD/KOC (pH 5.5): 301.81
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.61
    ACD/KOC (pH 7.4): 303.60
    Polar Surface Area: 65 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 176.6±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-007  (Modified Grain method)
    Subcooled liquid VP: 8.07E-006 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):  533.4
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13164 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -11.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4612
   Biowin2 (Non-Linear Model)     :   0.1795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0249
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3861
 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):  0.00108 Pa (8.07E-006 mm Hg)
  Log Koa (Koawin est  ): 14.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  27.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0915 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.7712 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.719E+004
      Log Koc:  4.235 

 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 = 0.907 (BCF = 8.064)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.267E+010  hours   (1.361E+009 days)
    Half-Life from Model Lake : 3.564E+011  hours   (1.485E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       2.82e-007       1.19         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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