ChemSpider 2D Image | N-[2-(2-benzamidoethyl)-1-methyl-5-benzimidazolyl]-2-furancarboxamide | C22H20N4O3

N-[2-(2-benzamidoethyl)-1-methyl-5-benzimidazolyl]-2-furancarboxamide

  • Molecular FormulaC22H20N4O3
  • Average mass388.419 Da
  • Monoisotopic mass388.153534 Da
  • ChemSpider ID580126

More details:

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

2-Furancarboxamide, N-[2-[2-(benzoylamino)ethyl]-1-methyl-1H-benzimidazol-5-yl]- [ACD/Index Name]
N-[2-(2-benzamidoethyl)-1-methyl-5-benzimidazolyl]-2-furancarboxamide
N-{2-[2-(Benzoylamino)ethyl]-1-methyl-1H-benzimidazol-5-yl}-2-furamid [German] [ACD/IUPAC Name]
N-{2-[2-(Benzoylamino)ethyl]-1-methyl-1H-benzimidazol-5-yl}-2-furamide [ACD/IUPAC Name]
N-{2-[2-(Benzoylamino)éthyl]-1-méthyl-1H-benzimidazol-5-yl}-2-furamide [French] [ACD/IUPAC Name]
831189-59-4 [RN]
Furan-2-carboxylic acid [2-(2-benzoylamino-ethyl)-1-methyl-1H-benzoimidazol-5-yl]-amide
N-(1-methyl-2-{2-[(phenylcarbonyl)amino]ethyl}-1H-benzimidazol-5-yl)furan-2-carboxamide
N-[2-(2-benzamidoethyl)-1-methylbenzimidazol-5-yl]furan-2-carboxamide

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

BAS 10122351 [DBID]
MLS000042749 [DBID]
SMR000048070 [DBID]
ZINC02241823 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.6±27.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 109.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 29.04
    ACD/KOC (pH 5.5): 343.39
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.32
    ACD/KOC (pH 7.4): 524.11
    Polar Surface Area: 89 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 297.6±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-016  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  9.503
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -13.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1657
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1795  (months      )
   Biowin4 (Primary Survey Model) :   3.6345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1056
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3066
 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):  3.45E-011 Pa (2.59E-013 mm Hg)
  Log Koa (Koawin est  ): 16.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+004 
       Octanol/air (Koa) model:  2.32E+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 = 164.5146 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 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    :  4.354E+004
      Log Koc:  4.639 

 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 = 1.626 (BCF = 42.26)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.258E+012  hours   (1.774E+011 days)
    Half-Life from Model Lake : 4.645E+013  hours   (1.935E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.0087          1.56         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.305           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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