ChemSpider 2D Image | N-(2-{1-Methyl-5-[(4-methylbenzoyl)amino]-1H-benzimidazol-2-yl}ethyl)-2-furamide | C23H22N4O3

N-(2-{1-Methyl-5-[(4-methylbenzoyl)amino]-1H-benzimidazol-2-yl}ethyl)-2-furamide

  • Molecular FormulaC23H22N4O3
  • Average mass402.446 Da
  • Monoisotopic mass402.169189 Da
  • ChemSpider ID2411158

More details:






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

2-Furancarboxamide, N-[2-[1-methyl-5-[(4-methylbenzoyl)amino]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-(2-{1-Methyl-5-[(4-methylbenzoyl)amino]-1H-benzimidazol-2-yl}ethyl)-2-furamid [German] [ACD/IUPAC Name]
N-(2-{1-Methyl-5-[(4-methylbenzoyl)amino]-1H-benzimidazol-2-yl}ethyl)-2-furamide [ACD/IUPAC Name]
N-(2-{1-Méthyl-5-[(4-méthylbenzoyl)amino]-1H-benzimidazol-2-yl}éthyl)-2-furamide [French] [ACD/IUPAC Name]
N-[2-[1-methyl-5-[[(4-methylphenyl)-oxomethyl]amino]-2-benzimidazolyl]ethyl]-2-furancarboxamide
876711-70-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
Furan-2-carboxylic acid {2-[1-methyl-5-(4-methyl-benzoylamino)-1H-benzoimidazol-2-yl]-ethyl}-amide
N-[2-(1-methyl-5-{[(4-methylphenyl)carbonyl]amino}-1H-benzimidazol-2-yl)ethyl]furan-2-carboxamide
N-[2-[1-methyl-5-[(4-methylbenzoyl)amino]benzimidazol-2-yl]ethyl]furan-2-carboxamide

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

BAS 10122470 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 626.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.7±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 114.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 51.77
    ACD/KOC (pH 5.5): 514.58
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.61
    ACD/KOC (pH 7.4): 811.18
    Polar Surface Area: 89 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 312.8±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) =  3.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  704.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  308.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.5E-017  (Modified Grain method)
        Subcooled liquid VP: 1.27E-013 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):  2.653
           log Kow used: 3.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7384 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.99E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.697E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.57  (KowWin est)
      Log Kaw used:  -13.913  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.483
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0856
       Biowin2 (Non-Linear Model)     :   0.9788
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0517  (months      )
       Biowin4 (Primary Survey Model) :   3.5409  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1141
       Biowin6 (MITI Non-Linear Model):   0.0041
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8011
     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):  1.69E-011 Pa (1.27E-013 mm Hg)
      Log Koa (Koawin est  ): 17.483
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.77E+005 
           Octanol/air (Koa) model:  7.46E+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 = 167.5134 E-12 cm3/molecule-sec
          Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.766 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    :  7.052E+004
          Log Koc:  4.848 
    
     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 = 2.047 (BCF = 111.5)
           log Kow used: 3.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.928E+012  hours   (1.637E+011 days)
        Half-Life from Model Lake : 4.285E+013  hours   (1.786E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.72  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    14.53  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       0.0151          1.53         1000       
       Water     10.9            1.44e+003    1000       
       Soil      88              2.88e+003    1000       
       Sediment  1.11            1.3e+004     0          
         Persistence Time: 2.26e+003 hr
    
    
    
    
                        

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