ChemSpider 2D Image | 5-methyl-6-(pyridin-4-yl)-4H-imidazo[4,5-b]pyridin-2-ol | C12H10N4O

5-methyl-6-(pyridin-4-yl)-4H-imidazo[4,5-b]pyridin-2-ol

  • Molecular FormulaC12H10N4O
  • Average mass226.234 Da
  • Monoisotopic mass226.085464 Da
  • ChemSpider ID4590905

More details:






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

2H-Imidazo[4,5-b]pyridin-2-one, 1,3-dihydro-5-methyl-6-(4-pyridinyl)- [ACD/Index Name]
5-Methyl-6-(4-pyridinyl)-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-on [German] [ACD/IUPAC Name]
5-Methyl-6-(4-pyridinyl)-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one [ACD/IUPAC Name]
5-Méthyl-6-(4-pyridinyl)-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one [French] [ACD/IUPAC Name]
5-methyl-6-(pyridin-4-yl)-4H-imidazo[4,5-b]pyridin-2-ol
152633-54-0 [RN]
2H-Imidazo(4,5-b)pyridin-2-one, 1,3-dihydro-5-methyl-6-(4-pyridinyl)-
2H-IMIDAZO[4,5-B]PYRIDIN-2-ONE,1,3-DIHYDRO-5-METHYL-6-(4-PYRIDINYL)-
5-Methyl-6-pyridin-4-yl-1,3-dihydro-imidazo[4,5-b]pyridin-2-one
MFCD00929090

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

Win 62005 [DBID]
Win-62005 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 291.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 130.3±27.3 °C
Index of Refraction: 1.622
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.48
ACD/KOC (pH 5.5): 160.27
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.56
ACD/KOC (pH 7.4): 161.80
Polar Surface Area: 67 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 175.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  961.2
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -14.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3854
   Biowin2 (Non-Linear Model)     :   0.0520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1960  (months      )
   Biowin4 (Primary Survey Model) :   3.4153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0546
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2693
 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):  0.000239 Pa (1.79E-006 mm Hg)
  Log Koa (Koawin est  ): 16.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  4.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.312 
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0211 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2014
      Log Koc:  3.304 

 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 = 0.671 (BCF = 4.69)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+013  hours   (5.013E+011 days)
    Half-Life from Model Lake : 1.312E+014  hours   (5.468E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       9.43e-010       8.85         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement