ChemSpider 2D Image | 1-{[2-(3,4-Dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinecarboxylic acid | C22H25N3O4

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

  • Molecular FormulaC22H25N3O4
  • Average mass395.452 Da
  • Monoisotopic mass395.184509 Da
  • ChemSpider ID2039203

More details:

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

1-{[2-(3,4-Dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-{[2-(3,4-Dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinecarboxylic acid [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]- [ACD/Index Name]
Acide 1-{[2-(3,4-diméthoxyphényl)imidazo[1,2-a]pyridin-3-yl]méthyl}-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
1-([2-(3,4-DIMETHOXYPHENYL)IMIDAZO[1,2-A]PYRIDIN-3-YL]METHYL)-4-PIPERIDINECARBOXYLIC ACID
1-[2-(3,4-DIMETHOXYPHENYL)IMIDAZO[1,2-A]PYRIDIN-3-YLMETHYL]PIPERIDINE-4-CARBOXYLIC ACID
1-[2-(3,4-DIMETHOXY-PHENYL)-IMIDAZO[1,2-A]PYRIDIN-3-YLMETHYL]-PIPERIDINE-4-CARBOXYLIC ACID
1-{[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-4-carboxylic acid
727977-51-7 [RN]
MFCD04117189 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02599732 [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: 1.633
Molar Refractivity: 108.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 76 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 304.6±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-015  (Modified Grain method)
    Subcooled liquid VP: 7.85E-012 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):  33.27
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.574 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 :   2.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.739E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -17.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6905
   Biowin2 (Non-Linear Model)     :   0.5769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1164
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9711
 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):  1.05E-009 Pa (7.85E-012 mm Hg)
  Log Koa (Koawin est  ): 17.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+003 
       Octanol/air (Koa) model:  1.91E+005 
   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 = 205.3558 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  5572
      Log Koc:  3.746 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.566E+016  hours   (1.902E+015 days)
    Half-Life from Model Lake : 4.981E+017  hours   (2.075E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.09e-007       1.25         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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