ChemSpider 2D Image | 2-(Hydroxyamino)-1-methyl-6-phenylimidazo[4,5-b]pyridine | C13H12N4O

2-(Hydroxyamino)-1-methyl-6-phenylimidazo[4,5-b]pyridine

  • Molecular FormulaC13H12N4O
  • Average mass240.261 Da
  • Monoisotopic mass240.101105 Da
  • ChemSpider ID94711

More details:

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

124489-20-9 [RN]
1H-Imidazo[4,5-b]pyridin-2-amine, N-hydroxy-1-methyl-6-phenyl- [ACD/Index Name]
2-(Hydroxyamino)-1-methyl-6-phenylimidazo[4,5-b]pyridine
N-(1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)hydroxylamine
N-Hydroxy-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amin [German] [ACD/IUPAC Name]
N-Hydroxy-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine [ACD/IUPAC Name]
N-Hydroxy-1-méthyl-6-phényl-1H-imidazo[4,5-b]pyridin-2-amine [French] [ACD/IUPAC Name]
1,3-Dihydro-1-methyl-6-phenyl-2H-imidazo(4,5-b)pyridin-2-one oxime
1H-imidazo[4,5-b]pyridine, 1-methyl-2-hydroxyamino-6-phenyl-
2H-Imidazo(4,5-b)pyridin-2-one, 1,3-dihydro-1-methyl-6-phenyl-, oxime
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4107 [DBID]
  • Miscellaneous

    • Chemical Class:

      An imidazopyridine that is 1<element>H</element>--imidazo[4,5-<ital>b</ital>]pyridine which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, and phenyl groups, respectively. The active metabolite of the dietary carcinogen PhIP. ChEBI CHEBI:133920
      An imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, and phenyl groups, respectively. The active metabolite of the dietary carcin ogen PhIP. ChEBI CHEBI:133920

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 254.8±26.5 °C
Index of Refraction: 1.699
Molar Refractivity: 68.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.80
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 6.71
ACD/KOC (pH 7.4): 113.23
Polar Surface Area: 63 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 177.7±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-012  (Modified Grain method)
    Subcooled liquid VP: 6.06E-010 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):  414.6
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71850 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.795E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -13.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7613
   Biowin2 (Non-Linear Model)     :   0.8016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0553
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3067
 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):  8.08E-008 Pa (6.06E-010 mm Hg)
  Log Koa (Koawin est  ): 15.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.1 
       Octanol/air (Koa) model:  1.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.154E+004
      Log Koc:  4.333 

 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 = 0.932 (BCF = 8.549)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+012  hours   (6.801E+010 days)
    Half-Life from Model Lake : 1.781E+013  hours   (7.419E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       1.01e-005       1.26         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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