ChemSpider 2D Image | N-({1-[2-(4-tert-Butylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)-N-methyl-2-furamide | C26H29N3O3

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

  • Molecular FormulaC26H29N3O3
  • Average mass431.527 Da
  • Monoisotopic mass431.220886 Da
  • ChemSpider ID21279051

More details:

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

2-Furancarboxamide, N-[[1-[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]-1H-benzimidazol-2-yl]methyl]-N-methyl- [ACD/Index Name]
N-({1-[2-(4-tert-Butylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)-N-methyl-2-furamide
N-Methyl-N-[(1-{2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}-1H-benzimidazol-2-yl)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-Methyl-N-[(1-{2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}-1H-benzimidazol-2-yl)methyl]-2-furamide [ACD/IUPAC Name]
N-Méthyl-N-[(1-{2-[4-(2-méthyl-2-propanyl)phénoxy]éthyl}-1H-benzimidazol-2-yl)méthyl]-2-furamide [French] [ACD/IUPAC Name]
919977-77-8 [RN]
Furan-2-carboxylic acid {1-[2-(4-tert-butyl-phenoxy)-ethyl]-1H-benzoimidazol-2-ylmethyl}-methyl-amide
N-((1-(2-(4-(tert-butyl)phenoxy)ethyl)-1H-benzo[d]imidazol-2-yl)methyl)-N-methylfuran-2-carboxamide
N-({1-[2-(4-tert-butylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}methyl)-N-methylfuran-2-carboxamide
N-({1-[2-(4-tert-butylphenoxy)ethyl]-1H-benzimidazol-2-yl}methyl)-N-methylfuran-2-carboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 625.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 332.2±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 126.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.92
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 5761.58
    ACD/KOC (pH 5.5): 16131.58
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7075.24
    ACD/KOC (pH 7.4): 19809.63
    Polar Surface Area: 61 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 375.2±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  0.1068
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.613E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -12.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7002
   Biowin2 (Non-Linear Model)     :   0.5243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9211  (months      )
   Biowin4 (Primary Survey Model) :   3.3542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0470
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2114
 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):  8.2E-009 Pa (6.15E-011 mm Hg)
  Log Koa (Koawin est  ): 17.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  3.17E+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 = 182.3373 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 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    :  5.196E+005
      Log Koc:  5.716 

 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 = 3.142 (BCF = 1386)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.574E+010  hours   (2.739E+009 days)
    Half-Life from Model Lake : 7.172E+011  hours   (2.988E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00176         1.41         1000       
   Water     6.36            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  19              1.3e+004     0          
     Persistence Time: 3.37e+003 hr

    Click to predict properties on the Chemicalize site


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