ChemSpider 2D Image | 1-{[2-(4-Methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinecarboxylic acid | C21H23N3O2

1-{[2-(4-Methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinecarboxylic acid

  • Molecular FormulaC21H23N3O2
  • Average mass349.426 Da
  • Monoisotopic mass349.179016 Da
  • ChemSpider ID2041399

More details:

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

1-{[2-(4-Methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-{[2-(4-Methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-{[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-4-carboxylic acid
4-Piperidinecarboxylic acid, 1-[[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]- [ACD/Index Name]
Acide 1-{[2-(4-méthylphényl)imidazo[1,2-a]pyridin-3-yl]méthyl}-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-((2-(p-Tolyl)imidazo[1,2-a]pyridin-3-yl)methyl)piperidine-4-carboxylic acid
1-([2-(4-METHYLPHENYL)IMIDAZO[1,2-A]PYRIDIN-3-YL]METHYL)-4-PIPERIDINECARBOXYLIC ACID
1-(2-p-Tolyl-imidazo[1,2-a]pyridin-3-ylmethyl)-
1-(2-p-Tolyl-imidazo[1,2-a]pyridin-3-ylmethyl)-piperidine-4-carboxylic acid
1-[[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02599736 [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: 1.656
Molar Refractivity: 101.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.87
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.91
Polar Surface Area: 58 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 276.5±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-014  (Modified Grain method)
    Subcooled liquid VP: 6.79E-011 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):  10.79
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -15.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5033
   Biowin2 (Non-Linear Model)     :   0.0495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0882
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6351
 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):  9.05E-009 Pa (6.79E-011 mm Hg)
  Log Koa (Koawin est  ): 16.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  331 
       Octanol/air (Koa) model:  4.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.6703 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.745E+004
      Log Koc:  4.242 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+014  hours   (5.672E+012 days)
    Half-Life from Model Lake : 1.485E+015  hours   (6.188E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.65e-006       1.46         1000       
   Water     42.5            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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