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Search term: ICFRXYFRDCNNKB (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-{[1-(3-Phenylpropyl)-1H-benzimidazol-2-yl]methyl}-2-furamide | C22H21N3O2

N-{[1-(3-Phenylpropyl)-1H-benzimidazol-2-yl]methyl}-2-furamide

  • Molecular FormulaC22H21N3O2
  • Average mass359.421 Da
  • Monoisotopic mass359.163391 Da
  • ChemSpider ID11078289

More details:






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

2-Furancarboxamide, N-[[1-(3-phenylpropyl)-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
N-{[1-(3-Phenylpropyl)-1H-benzimidazol-2-yl]methyl}-2-furamid [German] [ACD/IUPAC Name]
N-{[1-(3-Phenylpropyl)-1H-benzimidazol-2-yl]methyl}-2-furamide [ACD/IUPAC Name]
N-{[1-(3-Phénylpropyl)-1H-benzimidazol-2-yl]méthyl}-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-{[1-(3-phenylpropyl)benzimidazol-2-yl]methyl}carboxamide
920116-90-1 [RN]
Furan-2-carboxylic acid [1-(3-phenyl-propyl)-1H-benzoimidazol-2-ylmethyl]-amide
ICFRXYFRDCNNKB-UHFFFAOYSA-N
N-((1-(3-phenylpropyl)-1H-benzo[d]imidazol-2-yl)methyl)furan-2-carboxamide
N-[[1-(3-phenylpropyl)benzimidazol-2-yl]methyl]furan-2-carboxamide
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 627.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.5±28.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 373.72
    ACD/KOC (pH 5.5): 2225.70
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 496.45
    ACD/KOC (pH 7.4): 2956.61
    Polar Surface Area: 60 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 296.5±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) =  4.51
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  596.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  257.75  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.59E-013  (Modified Grain method)
        Subcooled liquid VP: 9.01E-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):  0.7605
           log Kow used: 4.51 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.48693 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.09E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.611E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.51  (KowWin est)
      Log Kaw used:  -11.481  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.991
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9693
       Biowin2 (Non-Linear Model)     :   0.9513
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2978  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4710  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1445
       Biowin6 (MITI Non-Linear Model):   0.0073
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7359
     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):  1.2E-008 Pa (9.01E-011 mm Hg)
      Log Koa (Koawin est  ): 15.991
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  250 
           Octanol/air (Koa) model:  2.4E+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 = 144.2592 E-12 cm3/molecule-sec
          Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.890 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    :  2.577E+005
          Log Koc:  5.411 
    
     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 = 2.775 (BCF = 595.4)
           log Kow used: 4.51 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.372E+010  hours   (5.717E+008 days)
        Half-Life from Model Lake : 1.497E+011  hours   (6.237E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              56.55  percent
        Total biodegradation:        0.53  percent
        Total sludge adsorption:    56.03  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       0.00833         1.78         1000       
       Water     10.6            900          1000       
       Soil      81.3            1.8e+003     1000       
       Sediment  8.14            8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

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