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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
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: 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

    Click to predict properties on the Chemicalize site


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