ChemSpider 2D Image | 6-(pyridin-4-yl)-5-(trifluoromethyl)-4H-imidazo[4,5-b]pyridin-2-ol | C12H7F3N4O

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

  • Molecular FormulaC12H7F3N4O
  • Average mass280.205 Da
  • Monoisotopic mass280.057190 Da
  • ChemSpider ID4589344

More details:

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

2H-Imidazo[4,5-b]pyridin-2-one, 1,3-dihydro-6-(4-pyridinyl)-5-(trifluoromethyl)- [ACD/Index Name]
6-(4-Pyridinyl)-5-(trifluormethyl)-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-on [German] [ACD/IUPAC Name]
6-(4-Pyridinyl)-5-(trifluoromethyl)-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one [ACD/IUPAC Name]
6-(4-Pyridinyl)-5-(trifluorométhyl)-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one [French] [ACD/IUPAC Name]
6-(pyridin-4-yl)-5-(trifluoromethyl)-4H-imidazo[4,5-b]pyridin-2-ol
1,3-Dihydro-2-oxo-6-(4-pyridinyl)-5-(trifluoromethyl)imidazo(4,5-b)pyridine
132225-86-6 [RN]
2H-Imidazo(4,5-b)pyridin-2-one, 1,3-dihydro-6-(4-pyridinyl)-5-(trifluoromethyl)-
6-Pyridin-4-yl-5-trifluoromethyl-1,3-dihydro-imidazo[4,5-b]pyridin-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL314383/

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

Win 62582 [DBID]
Win-62582 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 303.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 137.3±27.9 °C
Index of Refraction: 1.556
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.57
ACD/KOC (pH 5.5): 568.73
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.60
ACD/KOC (pH 7.4): 569.14
Polar Surface Area: 67 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 192.3±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-007  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  323
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2357.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.014E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -8.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0608
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8528  (months      )
   Biowin4 (Primary Survey Model) :   3.1503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0638
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0219
 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):  0.00101 Pa (7.61E-006 mm Hg)
  Log Koa (Koawin est  ): 10.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0965 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.55 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.4089 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.360 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.818E+004
      Log Koc:  4.260 

 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 = 0.828 (BCF = 6.725)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.614E+007  hours   (1.089E+006 days)
    Half-Life from Model Lake : 2.851E+008  hours   (1.188E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.000309        2.22         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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