ChemSpider 2D Image | N-[1-(1-{2-[Butyl(methyl)amino]-2-oxoethyl}-1H-benzimidazol-2-yl)ethyl]-2-furamide | C21H26N4O3

N-[1-(1-{2-[Butyl(methyl)amino]-2-oxoethyl}-1H-benzimidazol-2-yl)ethyl]-2-furamide

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID11094876

More details:

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

1H-Benzimidazole-1-acetamide, N-butyl-2-[1-[(2-furanylcarbonyl)amino]ethyl]-N-methyl- [ACD/Index Name]
N-[1-(1-{2-[Butyl(methyl)amino]-2-oxoethyl}-1H-benzimidazol-2-yl)ethyl]-2-furamid [German] [ACD/IUPAC Name]
N-[1-(1-{2-[Butyl(methyl)amino]-2-oxoethyl}-1H-benzimidazol-2-yl)ethyl]-2-furamide [ACD/IUPAC Name]
N-[1-(1-{2-[Butyl(méthyl)amino]-2-oxoéthyl}-1H-benzimidazol-2-yl)éthyl]-2-furamide [French] [ACD/IUPAC Name]
919973-60-7 [RN]
AGN-PC-013CC0
AKOS000272400
AKOS016040724
F3320-0748
Furan-2-carboxylic acid (1-{1-[(butyl-methyl-carbamoyl)-methyl]-1H-benzoimidazol-2-yl}-ethyl)-amide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 624.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.2±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 108.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.31
    ACD/KOC (pH 5.5): 601.27
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.26
    ACD/KOC (pH 7.4): 622.76
    Polar Surface Area: 80 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 314.4±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-014  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  10.43
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.374E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -13.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0942
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9759  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0742
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3871
 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):  3.08E-009 Pa (2.31E-011 mm Hg)
  Log Koa (Koawin est  ): 16.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  974 
       Octanol/air (Koa) model:  3.07E+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 = 159.6469 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 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    :  2.862E+004
      Log Koc:  4.457 

 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 = 1.622 (BCF = 41.92)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.585E+011  hours   (2.327E+010 days)
    Half-Life from Model Lake : 6.093E+012  hours   (2.539E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00111         1.61         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.306           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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