ChemSpider 2D Image | N-Methyl-N-[(1-{2-[methyl(phenyl)amino]-2-oxoethyl}-1H-benzimidazol-2-yl)methyl]-2-furamide | C23H22N4O3

N-Methyl-N-[(1-{2-[methyl(phenyl)amino]-2-oxoethyl}-1H-benzimidazol-2-yl)methyl]-2-furamide

  • Molecular FormulaC23H22N4O3
  • Average mass402.446 Da
  • Monoisotopic mass402.169189 Da
  • ChemSpider ID11076457

More details:






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

1H-Benzimidazole-1-acetamide, 2-[[(2-furanylcarbonyl)methylamino]methyl]-N-methyl-N-phenyl- [ACD/Index Name]
N-Methyl-N-[(1-{2-[methyl(phenyl)amino]-2-oxoethyl}-1H-benzimidazol-2-yl)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-Methyl-N-[(1-{2-[methyl(phenyl)amino]-2-oxoethyl}-1H-benzimidazol-2-yl)methyl]-2-furamide [ACD/IUPAC Name]
N-Méthyl-N-[(1-{2-[méthyl(phényl)amino]-2-oxoéthyl}-1H-benzimidazol-2-yl)méthyl]-2-furamide [French] [ACD/IUPAC Name]
2-{2-[(2-furyl-N-methylcarbonylamino)methyl]benzimidazolyl}-N-methyl-N-phenyla cetamide
2-{2-[(2-furyl-N-methylcarbonylamino)methyl]benzimidazolyl}-N-methyl-N-phenylacetamide
919977-93-8 [RN]
AGN-PC-0138NV
AKOS000272488
AT-057/43469362
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 623.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.8±28.7 °C
Index of Refraction: 1.633
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.90
ACD/KOC (pH 5.5): 727.95
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.33
ACD/KOC (pH 7.4): 752.89
Polar Surface Area: 72 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 325.0±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-014  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  51.34
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.713E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -12.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1043
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2234  (months      )
   Biowin4 (Primary Survey Model) :   3.6828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1388
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3671
 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):  2.39E-009 Pa (1.79E-011 mm Hg)
  Log Koa (Koawin est  ): 14.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  203 
   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 = 159.4356 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 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    :  1.697E+004
      Log Koc:  4.230 

 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 = 0.887 (BCF = 7.713)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.455E+011  hours   (1.439E+010 days)
    Half-Life from Model Lake : 3.769E+012  hours   (1.57E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.00215         1.61         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.91e+003 hr




                    

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