ChemSpider 2D Image | N-(4-Chlorophenyl)-6-methyl-2-(2-pyridinyl)imidazo[1,2-a]pyridin-3-amine | C19H15ClN4

N-(4-Chlorophenyl)-6-methyl-2-(2-pyridinyl)imidazo[1,2-a]pyridin-3-amine

  • Molecular FormulaC19H15ClN4
  • Average mass334.802 Da
  • Monoisotopic mass334.098511 Da
  • ChemSpider ID4466307

More details:

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

Imidazo[1,2-a]pyridin-3-amine, N-(4-chlorophenyl)-6-methyl-2-(2-pyridinyl)- [ACD/Index Name]
N-(4-Chlorophenyl)-6-methyl-2-(2-pyridinyl)imidazo[1,2-a]pyridin-3-amine [ACD/IUPAC Name]
N-(4-Chlorophényl)-6-méthyl-2-(2-pyridinyl)imidazo[1,2-a]pyridin-3-amine [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-6-methyl-2-(2-pyridinyl)imidazo[1,2-a]pyridin-3-amin [German] [ACD/IUPAC Name]
(4-chlorophenyl)(6-methyl-2-(2-pyridyl)(4-hydroimidazo[1,2-a]pyridin-3-yl))amine
(4-Chloro-phenyl)-(6-methyl-2-pyridin-2-yl-imidazo[1,2-a]pyridin-3-yl)-amine
879597-81-6 [RN]
N-(4-chlorophenyl)-6-methyl-2-(pyridin-2-yl)imidazo[1,2-a]pyridin-3-amine
N-(4-chlorophenyl)-6-methyl-2-pyridin-2-ylimidazo[1,2-a]pyridin-3-amine

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

A4096/0174665 [DBID]
ZINC04632330 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 97.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2135.38
    ACD/KOC (pH 5.5): 8276.25
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2258.33
    ACD/KOC (pH 7.4): 8752.80
    Polar Surface Area: 42 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 257.7±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-011  (Modified Grain method)
    Subcooled liquid VP: 5.65E-009 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):  0.9445
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.884E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -13.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0721
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8287  (months      )
   Biowin4 (Primary Survey Model) :   3.0037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3371
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6244
 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):  7.53E-007 Pa (5.65E-009 mm Hg)
  Log Koa (Koawin est  ): 18.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98 
       Octanol/air (Koa) model:  6.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.5685 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.272E+005
      Log Koc:  5.104 

 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 = 2.824 (BCF = 666.4)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.959E+012  hours   (1.233E+011 days)
    Half-Life from Model Lake : 3.228E+013  hours   (1.345E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       3.69e-007       1.05         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement