ChemSpider 2D Image | 3-Phenyl-1H-imidazo[4,5-b]pyridin-2(3H)-one | C12H9N3O

3-Phenyl-1H-imidazo[4,5-b]pyridin-2(3H)-one

  • Molecular FormulaC12H9N3O
  • Average mass211.219 Da
  • Monoisotopic mass211.074554 Da
  • ChemSpider ID690400

More details:






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

2H-Imidazo[4,5-b]pyridin-2-one, 1,3-dihydro-3-phenyl- [ACD/Index Name]
3-Phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-on [German] [ACD/IUPAC Name]
3-Phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one [ACD/IUPAC Name]
3-Phényl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one [French] [ACD/IUPAC Name]
3-Phenyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
41010-50-8 [RN]
1,3-dihydro-3-phenyl-2H-Imidazo[4,5-b]pyridin-2-one
3-Phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridine-2-one
3-Phenyl-1,3-dihydro-imidazo[4,5-b]pyridin-2-one
3-phenyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00289238 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.658
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.12
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.42
    ACD/KOC (pH 5.5): 234.96
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.43
    ACD/KOC (pH 7.4): 235.19
    Polar Surface Area: 45 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 159.5±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) =  2.87
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  395.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  160.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.47E-007  (Modified Grain method)
        Subcooled liquid VP: 1.09E-005 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):  134.7
           log Kow used: 2.87 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  366.75 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.40E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.223E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.87  (KowWin est)
      Log Kaw used:  -9.857  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.727
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6205
       Biowin2 (Non-Linear Model)     :   0.5425
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5402  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5291  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1160
       Biowin6 (MITI Non-Linear Model):   0.0443
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9319
     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):  0.00145 Pa (1.09E-005 mm Hg)
      Log Koa (Koawin est  ): 12.727
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00206 
           Octanol/air (Koa) model:  1.31 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0694 
           Mackay model           :  0.142 
           Octanol/air (Koa) model:  0.991 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  16.6510 E-12 cm3/molecule-sec
          Half-Life =     0.642 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.708 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1270
          Log Koc:  3.104 
    
     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 = 1.512 (BCF = 32.54)
           log Kow used: 2.87 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.503E+008  hours   (1.043E+007 days)
        Half-Life from Model Lake :  2.73E+009  hours   (1.138E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.73  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.61  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       2.89e-005       15.4         1000       
       Water     13.4            900          1000       
       Soil      86.4            1.8e+003     1000       
       Sediment  0.23            8.1e+003     0          
         Persistence Time: 1.75e+003 hr
    
    
    
    
                        

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