ChemSpider 2D Image | N-Methyl-N-{[1-(3-phenoxypropyl)-1H-benzimidazol-2-yl]methyl}-2-furamide | C23H23N3O3

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

  • Molecular FormulaC23H23N3O3
  • Average mass389.447 Da
  • Monoisotopic mass389.173950 Da
  • ChemSpider ID11076478

More details:

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

2-Furancarboxamide, N-methyl-N-[[1-(3-phenoxypropyl)-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
N-Methyl-N-{[1-(3-phenoxypropyl)-1H-benzimidazol-2-yl]methyl}-2-furamid [German] [ACD/IUPAC Name]
N-Methyl-N-{[1-(3-phenoxypropyl)-1H-benzimidazol-2-yl]methyl}-2-furamide [ACD/IUPAC Name]
N-Méthyl-N-{[1-(3-phénoxypropyl)-1H-benzimidazol-2-yl]méthyl}-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-methyl-N-{[1-(3-phenoxypropyl)benzimidazol-2-yl]methyl}carboxamide
919977-69-8 [RN]
AGN-PC-0138OH
AKOS000274810
CCG-153636
Furan-2-carboxylic acid methyl-[1-(3-phenoxy-propyl)-1H-benzoimidazol-2-ylmethyl]-amide
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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: 616.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.6±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 112.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 248.29
    ACD/KOC (pH 5.5): 1611.47
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 366.14
    ACD/KOC (pH 7.4): 2376.35
    Polar Surface Area: 61 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 324.3±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):  579.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-013  (Modified Grain method)
    Subcooled liquid VP: 2.47E-010 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):  3.176
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -12.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0323
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2482  (months      )
   Biowin4 (Primary Survey Model) :   3.5733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0669
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4897
 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):  3.29E-008 Pa (2.47E-010 mm Hg)
  Log Koa (Koawin est  ): 15.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.1 
       Octanol/air (Koa) model:  2.34E+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 = 179.4425 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 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    :  1.343E+005
      Log Koc:  5.128 

 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 = 2.049 (BCF = 112.1)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+011  hours   (5.057E+009 days)
    Half-Life from Model Lake : 1.324E+012  hours   (5.517E+010 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       0.000274        1.43         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.936           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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