ChemSpider 2D Image | 1-[2-(4-Methyl-1-piperidinyl)ethyl]-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole | C17H24N4

1-[2-(4-Methyl-1-piperidinyl)ethyl]-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole

  • Molecular FormulaC17H24N4
  • Average mass284.399 Da
  • Monoisotopic mass284.200104 Da
  • ChemSpider ID658117

More details:

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

1-[2-(4-Methyl-1-piperidinyl)ethyl]-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
1-[2-(4-Methyl-1-piperidinyl)ethyl]-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole [ACD/IUPAC Name]
1-[2-(4-Méthyl-1-pipéridinyl)éthyl]-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
1H-Imidazo[1,2-a]benzimidazole, 2,3-dihydro-1-[2-(4-methyl-1-piperidinyl)ethyl]- [ACD/Index Name]
1-[2-(4-Methyl-piperidin-1-yl)-ethyl]-2,3-dihydro-1H-1,3a,8-triaza-cyclopenta[a]indene
1-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
3-[2-(4-methylpiperidin-1-yl)ethyl]-1,2-dihydroimidazo[1,2-a]benzimidazole
488861-70-7 [RN]

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

BAS 05017677 [DBID]
EU-0047751 [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: 443.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.2±29.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 1.89
    ACD/KOC (pH 7.4): 13.63
    Polar Surface Area: 24 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 228.4±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  74.45
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1328 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 :   4.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.429E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -8.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2016
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0611  (months      )
   Biowin4 (Primary Survey Model) :   2.8614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0407
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4036
 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):  7.39E-005 Pa (5.54E-007 mm Hg)
  Log Koa (Koawin est  ): 12.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0406 
       Octanol/air (Koa) model:  0.923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.595 
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.2375 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.899 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.306E+004
      Log Koc:  4.519 

 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 = 2.289 (BCF = 194.7)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.999E+007  hours   (8.328E+005 days)
    Half-Life from Model Lake :  2.18E+008  hours   (9.085E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000681        0.797        1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.96            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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