ChemSpider 2D Image | N-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]-2-furamide | C20H17N3O2

N-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]-2-furamide

  • Molecular FormulaC20H17N3O2
  • Average mass331.368 Da
  • Monoisotopic mass331.132080 Da
  • ChemSpider ID560588

More details:

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

2-Furancarboxamide, N-[1-[(4-methylphenyl)methyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
N-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]-2-furamide [ACD/IUPAC Name]
N-[1-(4-Méthylbenzyl)-1H-benzimidazol-2-yl]-2-furamide [French] [ACD/IUPAC Name]
N-[1-[(4-methylphenyl)methyl]-2-benzimidazolyl]-2-furancarboxamide
292613-19-5 [RN]
Furan-2-carboxylic acid [1-(4-methyl-benzyl)-1H-benzoimidazol-2-yl]-amide
N-[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]furan-2-carboxamide
N-[1-(4-methylbenzyl)benzimidazol-2-yl]-2-furamide
N-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]furan-2-carboxamide

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

BAS 01044501 [DBID]
MLS000035758 [DBID]
SMR000009851 [DBID]
ZINC04786123 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.654
    Molar Refractivity: 96.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 465.92
    ACD/KOC (pH 5.5): 2678.28
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 563.16
    ACD/KOC (pH 7.4): 3237.25
    Polar Surface Area: 60 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 263.6±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-012  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  1.332
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.616E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8546
   Biowin2 (Non-Linear Model)     :   0.8280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0709
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1606
 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):  4.83E-008 Pa (3.62E-010 mm Hg)
  Log Koa (Koawin est  ): 15.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.2 
       Octanol/air (Koa) model:  1.02E+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 = 244.1910 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 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    :  8.855E+004
      Log Koc:  4.947 

 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 = 2.708 (BCF = 510.1)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.746E+009  hours   (2.811E+008 days)
    Half-Life from Model Lake : 7.359E+010  hours   (3.066E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00401         1.05         1000       
   Water     10.7            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  6.84            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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