ChemSpider 2D Image | 1-(2-{1-[2-Oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl)-1-propanone | C21H28N4O2

1-(2-{1-[2-Oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl)-1-propanone

  • Molecular FormulaC21H28N4O2
  • Average mass368.473 Da
  • Monoisotopic mass368.221222 Da
  • ChemSpider ID21279034

More details:

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

1-(2-{1-[2-Oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl)-1-propanon [German] [ACD/IUPAC Name]
1-(2-{1-[2-Oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl)-1-propanone [ACD/IUPAC Name]
1-(2-{1-[2-Oxo-2-(1-pipéridinyl)éthyl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl)-1-propanone [French] [ACD/IUPAC Name]
1-(2-{1-[2-Oxo-2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}pyrrolidin-1-yl)propan-1-one
1-Propanone, 1-[2-[1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl]-1-pyrrolidinyl]- [ACD/Index Name]
1-[2-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
1-[2-oxo-2-(1-piperidinyl)ethyl]-2-(1-propionyl-2-pyrrolidinyl)-1H-benzimidazole
1-{2-[1-(2-Oxo-2-piperidin-1-yl-ethyl)-1H-benzoimidazol-2-yl]-pyrrolidin-1-yl}-propan-1-one
1-{2-[1-(2-oxo-2-piperidylethyl)benzimidazol-2-yl]pyrrolidinyl}propan-1-one
942864-96-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 636.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.5±30.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 105.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 61.94
    ACD/KOC (pH 5.5): 647.07
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.94
    ACD/KOC (pH 7.4): 720.11
    Polar Surface Area: 58 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 287.3±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-013  (Modified Grain method)
    Subcooled liquid VP: 2.65E-010 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):  14.12
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  600.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.317E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -12.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9924
   Biowin2 (Non-Linear Model)     :   0.9593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1493
   Biowin6 (MITI Non-Linear Model):   0.0559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6360
 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):  3.53E-008 Pa (2.65E-010 mm Hg)
  Log Koa (Koawin est  ): 15.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.9 
       Octanol/air (Koa) model:  701 
   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 = 142.0842 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 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    :  3.551E+004
      Log Koc:  4.550 

 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 = 1.581 (BCF = 38.12)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+011  hours   (6.004E+009 days)
    Half-Life from Model Lake : 1.572E+012  hours   (6.549E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.000337        1.81         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.272           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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