ChemSpider 2D Image | 2-[6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide | C17H17N3O

2-[6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide

  • Molecular FormulaC17H17N3O
  • Average mass279.336 Da
  • Monoisotopic mass279.136993 Da
  • ChemSpider ID19513915

More details:

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

2-[6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamid [German] [ACD/IUPAC Name]
2-[6-Méthyl-2-(4-méthylphényl)imidazo[1,2-a]pyridin-3-yl]acétamide [French] [ACD/IUPAC Name]
365213-58-7 [RN]
Imidazo[1,2-a]pyridine-3-acetamide, 6-methyl-2-(4-methylphenyl)- [ACD/Index Name]
2-(6-Methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl)acetamide
2-[6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide [ACD/IUPAC Name]
2-[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl]acetamide
6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridine-3-acetamide

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

Density: 1.2±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 82.7±0.0 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 17.56
ACD/KOC (pH 5.5): 138.21
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 166.22
ACD/KOC (pH 7.4): 1308.01
Polar Surface Area: 60 Å2
Polarizability: 32.8±0.0 10-24cm3
Surface Tension: 46.9±0.0 dyne/cm
Molar Volume: 228.6±0.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-011  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  31.6
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.361E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -13.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9887
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0925
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2651
 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):  5.72E-007 Pa (4.29E-009 mm Hg)
  Log Koa (Koawin est  ): 17.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24 
       Octanol/air (Koa) model:  2.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9559 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.537E+004
      Log Koc:  4.187 

 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 = 1.742 (BCF = 55.26)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.764E+012  hours   (1.152E+011 days)
    Half-Life from Model Lake : 3.016E+013  hours   (1.256E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       8.32e-007       1.95         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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