ChemSpider 2D Image | 2-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}imidazo[1,2-a]pyridine | C18H19FN4

2-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}imidazo[1,2-a]pyridine

  • Molecular FormulaC18H19FN4
  • Average mass310.369 Da
  • Monoisotopic mass310.159363 Da
  • ChemSpider ID3889449

More details:

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

2-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}imidazo[1,2-a]pyridine [ACD/IUPAC Name]
2-{[4-(2-Fluorophényl)-1-pipérazinyl]méthyl}imidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
2-{[4-(2-Fluorphenyl)-1-piperazinyl]methyl}imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine, 2-[[4-(2-fluorophenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
2-[4-(2-Fluoro-phenyl)-piperazin-1-ylmethyl]-imidazo[1,2-a]pyridine
2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine
2-{[4-(2-fluorophenyl)piperazinyl]methyl}-4-hydroimidazo[1,2-a]pyridine
631856-01-4 [RN]
MFCD05070747

    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: 1.646
    Molar Refractivity: 90.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.27
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 19.49
    ACD/KOC (pH 7.4): 214.63
    Polar Surface Area: 24 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 248.3±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  257.1
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.274E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6207
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5967  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2663
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6599
 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):  3.23E-005 Pa (2.42E-007 mm Hg)
  Log Koa (Koawin est  ): 15.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.093 
       Octanol/air (Koa) model:  735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.3444 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.841E+004
      Log Koc:  4.265 

 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 = 1.668 (BCF = 46.55)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+011  hours   (4.377E+009 days)
    Half-Life from Model Lake : 1.146E+012  hours   (4.774E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       1.15e-007       1            1000       
   Water     6.36            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.22            3.89e+004    0          
     Persistence Time: 6.72e+003 hr

    Click to predict properties on the Chemicalize site


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