ChemSpider 2D Image | 2-(4-Benzyl-piperazin-1-ylmethyl)-imidazo[1,2-a]pyridine | C19H22N4

2-(4-Benzyl-piperazin-1-ylmethyl)-imidazo[1,2-a]pyridine

  • Molecular FormulaC19H22N4
  • Average mass306.405 Da
  • Monoisotopic mass306.184448 Da
  • ChemSpider ID2408642

More details:

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

2-(4-Benzyl-piperazin-1-ylmethyl)-imidazo[1,2-a]pyridine
2-[(4-Benzyl-1-piperazinyl)methyl]imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
2-[(4-Benzyl-1-piperazinyl)methyl]imidazo[1,2-a]pyridine [ACD/IUPAC Name]
2-[(4-Benzyl-1-pipérazinyl)méthyl]imidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
2-[(4-benzylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine
Imidazo[1,2-a]pyridine, 2-[[4-(phenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-{[4-benzylpiperazinyl]methyl}-4-hydroimidazo[1,2-a]pyridine
631855-79-3 [RN]
MFCD05237989

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

BAS 07529595 [DBID]

    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: 1.645
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): -0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 6.30
    ACD/KOC (pH 7.4): 87.28
    Polar Surface Area: 24 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 261.5±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  926.4
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  652.81 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 :   2.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.310E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3192
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0344  (months      )
   Biowin4 (Primary Survey Model) :   2.8345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3194
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5445
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 16.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  5.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.4081 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.889 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.043E+004
      Log Koc:  4.956 

 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 = 1.187 (BCF = 15.38)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.534E+012  hours   (1.473E+011 days)
    Half-Life from Model Lake : 3.855E+013  hours   (1.606E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       2.06e-008       0.896        1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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