ChemSpider 2D Image | 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine | C13H12N4


  • Molecular FormulaC13H12N4
  • Average mass224.261 Da
  • Monoisotopic mass224.106201 Da
  • ChemSpider ID1476

More details:

Featured data source

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

1H-Imidazo[4,5-b]pyridin-2-amine, 1-methyl-6-phenyl- [ACD/Index Name]
1-Methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-imin [German] [ACD/IUPAC Name]
1-Methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-imine [ACD/IUPAC Name]
1-Méthyl-6-phényl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-imine [French] [ACD/IUPAC Name]
1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amin [German] [ACD/IUPAC Name]
1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine [ACD/IUPAC Name]
1-Méthyl-6-phényl-1H-imidazo[4,5-b]pyridin-2-amine [French] [ACD/IUPAC Name]
2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine [Wiki]

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

BRN 5951264 [DBID]
nchembio.76-comp45 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 414.5±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.5±29.3 °C
Index of Refraction: 1.699
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 6.82
ACD/KOC (pH 5.5): 129.76
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.35
ACD/KOC (pH 7.4): 158.80
Polar Surface Area: 52 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 172.5±7.0 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) =  2.16
    Log Kow (Exper. database match) =  2.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-009  (Modified Grain method)
    Subcooled liquid VP: 4.36E-007 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):  407.1
       log Kow used: 2.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.864E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (exp database)
  Log Kaw used:  -10.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5351
   Biowin2 (Non-Linear Model)     :   0.4295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0548
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0289
 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):  5.81E-005 Pa (4.36E-007 mm Hg)
  Log Koa (Koawin est  ): 13.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5233 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+004
      Log Koc:  4.047 

 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 = 1.017 (BCF = 10.4)
       log Kow used: 2.23 (expkow database)

 Volatilization from Water:
    Henry LC:  2.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.154E+009  hours   (1.314E+008 days)
    Half-Life from Model Lake : 3.441E+010  hours   (1.434E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       8.86e-006       1.26         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr


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