ChemSpider 2D Image | N-(1-{1-[2-Oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}ethyl)-2-furamide | C21H24N4O3

N-(1-{1-[2-Oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}ethyl)-2-furamide

  • Molecular FormulaC21H24N4O3
  • Average mass380.440 Da
  • Monoisotopic mass380.184845 Da
  • ChemSpider ID21278987

More details:

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

2-Furancarboxamide, N-[1-[1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-(1-{1-[2-Oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}ethyl)-2-furamid [German] [ACD/IUPAC Name]
N-(1-{1-[2-Oxo-2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}ethyl)-2-furamide [ACD/IUPAC Name]
N-(1-{1-[2-Oxo-2-(1-pipéridinyl)éthyl]-1H-benzimidazol-2-yl}éthyl)-2-furamide [French] [ACD/IUPAC Name]
N-(1-{1-[2-Oxo-2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}ethyl)-2-furamide
2-furyl-N-{[1-(2-oxo-2-piperidylethyl)benzimidazol-2-yl]ethyl}carboxamide
943101-95-9 [RN]
AGN-PC-018UJQ
AKOS000272394
AKOS016040721
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 667.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 357.5±28.7 °C
    Index of Refraction: 1.659
    Molar Refractivity: 106.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.57
    ACD/KOC (pH 5.5): 442.68
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.26
    ACD/KOC (pH 7.4): 463.74
    Polar Surface Area: 80 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 287.6±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-014  (Modified Grain method)
    Subcooled liquid VP: 1.47E-011 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):  13.39
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  575.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -13.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9867
   Biowin2 (Non-Linear Model)     :   0.9521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0298
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5882
 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):  1.96E-009 Pa (1.47E-011 mm Hg)
  Log Koa (Koawin est  ): 16.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  5.28E+003 
   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 = 165.3094 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.33E+004
      Log Koc:  4.522 

 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 = 1.536 (BCF = 34.34)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+012  hours   (5.269E+010 days)
    Half-Life from Model Lake :  1.38E+013  hours   (5.748E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.000797        1.55         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.244           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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