ChemSpider 2D Image | 1H-Imidazo[4,5-b]pyridin-2(3H)-one | C6H5N3O

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

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID452923

More details:

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

1,3-Dihydro-2H-imidazo[4,5-b]pyridin-2-on [German] [ACD/IUPAC Name]
1,3-Dihydro-2H-imidazo[4,5-b]pyridin-2-one [ACD/IUPAC Name]
1,3-Dihydro-2H-imidazo[4,5-b]pyridin-2-one [French] [ACD/IUPAC Name]
16328-62-4 [RN]
1H-Imidazo[4,5-b]pyridin-2(3H)-one
2H-Imidazo[4,5-b]pyridin-2-one, 1,3-dihydro- [ACD/Index Name]
[16328-62-4] [RN]
1,3-Dihydro-2H-imidazo4,5-bpyridin-2-one
1,3-Dihydro-5-methyl-2H-imidazo4,5-bpyridin-2-one
1,3-dihydroimidazo[4,5-b]pyridin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC00405542 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1349 (estimated with error: 83) NIST Spectra mainlib_3289
      1740 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 16328624; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 3. A novel method for trapping volatile components from uncured and cured pork, J. Agric. Food Chem., 41(6), 1993, 933-938., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 16328624; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken, J. Agric. Food Chem., 41(6), 1993, 939-945.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 146.7±9.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 42.5±18.7 °C
Index of Refraction: 1.596
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.31
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 43.75
Polar Surface Area: 54 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 100.3±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00021  (Modified Grain method)
    Subcooled liquid VP: 0.00125 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):  2.405e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -10.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5286
   Biowin2 (Non-Linear Model)     :   0.3663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3013
   Biowin6 (MITI Non-Linear Model):   0.1862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1909
 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):  0.167 Pa (0.00125 mm Hg)
  Log Koa (Koawin est  ): 11.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  0.0416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00065 
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  0.769 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2617 E-12 cm3/molecule-sec
      Half-Life =     0.807 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.25
      Log Koc:  1.509 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+009  hours   (4.297E+007 days)
    Half-Life from Model Lake : 1.125E+010  hours   (4.687E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.9e-006        19.4         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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