ChemSpider 2D Image | N-({1-[2-(4-Ethylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)-2-furamide | C23H23N3O3

N-({1-[2-(4-Ethylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)-2-furamide

  • Molecular FormulaC23H23N3O3
  • Average mass389.447 Da
  • Monoisotopic mass389.173950 Da
  • ChemSpider ID11076225

More details:






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

2-Furancarboxamide, N-[[1-[2-(4-ethylphenoxy)ethyl]-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
N-({1-[2-(4-Ethylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)-2-furamid [German] [ACD/IUPAC Name]
N-({1-[2-(4-Ethylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)-2-furamide [ACD/IUPAC Name]
N-({1-[2-(4-Éthylphénoxy)éthyl]-1H-benzimidazol-2-yl}méthyl)-2-furamide [French] [ACD/IUPAC Name]
920115-07-7 [RN]
AGN-PC-0138YZ
AKOS000272266
F3320-0631
Furan-2-carboxylic acid {1-[2-(4-ethyl-phenoxy)-ethyl]-1H-benzoimidazol-2-ylmethyl}-amide
MCULE-5419857676
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 655.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 349.9±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 111.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 609.86
    ACD/KOC (pH 5.5): 3314.19
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 686.96
    ACD/KOC (pH 7.4): 3733.17
    Polar Surface Area: 69 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 318.2±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) =  4.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  620.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  268.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.55E-014  (Modified Grain method)
        Subcooled liquid VP: 2.17E-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):  0.4249
           log Kow used: 4.59 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.24827 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.78E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.487E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.59  (KowWin est)
      Log Kaw used:  -12.709  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.299
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9589
       Biowin2 (Non-Linear Model)     :   0.9524
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1513  (months      )
       Biowin4 (Primary Survey Model) :   3.4999  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0464
       Biowin6 (MITI Non-Linear Model):   0.0104
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7602
     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):  2.89E-009 Pa (2.17E-011 mm Hg)
      Log Koa (Koawin est  ): 17.299
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.04E+003 
           Octanol/air (Koa) model:  4.89E+004 
       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 = 173.2802 E-12 cm3/molecule-sec
          Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.741 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    :  1.834E+005
          Log Koc:  5.264 
    
     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 = 2.837 (BCF = 687.2)
           log Kow used: 4.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.417E+011  hours   (1.007E+010 days)
        Half-Life from Model Lake : 2.637E+012  hours   (1.099E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              60.67  percent
        Total biodegradation:        0.56  percent
        Total sludge adsorption:    60.11  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       0.00152         1.48         1000       
       Water     7.63            1.44e+003    1000       
       Soil      83.1            2.88e+003    1000       
       Sediment  9.27            1.3e+004     0          
         Persistence Time: 3.06e+003 hr
    
    
    
    
                        

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