ChemSpider 2D Image | 2-[2-(1-Azepanylmethyl)-1H-benzimidazol-1-yl]-1-(1-piperidinyl)ethanone | C21H30N4O

2-[2-(1-Azepanylmethyl)-1H-benzimidazol-1-yl]-1-(1-piperidinyl)ethanone

  • Molecular FormulaC21H30N4O
  • Average mass354.489 Da
  • Monoisotopic mass354.241974 Da
  • ChemSpider ID21279047

More details:

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

2-[2-(1-Azepanylmethyl)-1H-benzimidazol-1-yl]-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-[2-(1-Azepanylmethyl)-1H-benzimidazol-1-yl]-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-[2-(1-Azépanylméthyl)-1H-benzimidazol-1-yl]-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
2-[2-(azepan-1-ylmethyl)-1H-benzimidazol-1-yl]-1-(piperidin-1-yl)ethanone
Ethanone, 2-[2-[(hexahydro-1H-azepin-1-yl)methyl]-1H-benzimidazol-1-yl]-1-(1-piperidinyl)- [ACD/Index Name]
2-(1-azepanylmethyl)-1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazole
2-(2-Azepan-1-ylmethyl-benzoimidazol-1-yl)-1-piperidin-1-yl-ethanone
2-[2-(azaperhydroepinylmethyl)benzimidazolyl]-1-piperidylethan-1-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 560.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.9±25.9 °C
Index of Refraction: 1.641
Molar Refractivity: 104.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 8.01
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 53.43
ACD/KOC (pH 7.4): 405.70
Polar Surface Area: 41 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 290.9±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.2E-009 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):  4.071
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  726.62 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 :   4.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -12.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5837
   Biowin2 (Non-Linear Model)     :   0.1741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1068  (months      )
   Biowin4 (Primary Survey Model) :   3.2537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0571
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4899
 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):  2.93E-007 Pa (2.2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  6.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.5210 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.09E+005
      Log Koc:  5.037 

 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 = 2.145 (BCF = 139.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.488E+011  hours   (1.037E+010 days)
    Half-Life from Model Lake : 2.715E+012  hours   (1.131E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       1.31e-005       1.16         1000       
   Water     8.9             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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