ChemSpider 2D Image | methyl 2-(6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl)acetate | C18H18N2O2

methyl 2-(6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl)acetate

  • Molecular FormulaC18H18N2O2
  • Average mass294.348 Da
  • Monoisotopic mass294.136841 Da
  • ChemSpider ID8014794

More details:

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

[6-Méthyl-2-(4-méthylphényl)imidazo[1,2-a]pyridin-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
258273-50-6 [RN]
Imidazo[1,2-a]pyridine-3-acetic acid, 6-methyl-2-(4-methylphenyl)-, methyl ester [ACD/Index Name]
Methyl [6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetate [ACD/IUPAC Name]
methyl 2-(6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl)acetate
Methyl-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetat [German] [ACD/IUPAC Name]
[258273-50-6] [RN]
6-Methyl-2-(4-methylphenyl)imidazo[1,2-a]-pyridine-3-acetate methyl ester
6-methyl-2-(4-methylphenyl)imidazo[1,2-a]-pyridine-3-acetate,methyl ester
6-methyl-2-(4-methylphenyl)imidazol[1,2-a]pyridine-3-acetate,methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 86.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 37.28
ACD/KOC (pH 5.5): 240.07
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 338.48
ACD/KOC (pH 7.4): 2179.73
Polar Surface Area: 44 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 253.5±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  1.265
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.787E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -9.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9456
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2653
   Biowin6 (MITI Non-Linear Model):   0.1020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6050
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 14.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  55.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.7682 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9439
      Log Koc:  3.975 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.925 (BCF = 840.5)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+008  hours   (7.541E+006 days)
    Half-Life from Model Lake : 1.974E+009  hours   (8.227E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000295        2.6          1000       
   Water     9.38            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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