ChemSpider 2D Image | N-{1-[1-(4-Chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}-2-furamide | C21H18ClN3O2

N-{1-[1-(4-Chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}-2-furamide

  • Molecular FormulaC21H18ClN3O2
  • Average mass379.840 Da
  • Monoisotopic mass379.108765 Da
  • ChemSpider ID11077010

More details:

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

2-Furancarboxamide, N-[1-[1-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-{1-[1-(4-Chlorbenzyl)-1H-benzimidazol-2-yl]ethyl}-2-furamid [German] [ACD/IUPAC Name]
N-{1-[1-(4-Chlorobenzyl)-1H-benzimidazol-2-yl]ethyl}-2-furamide [ACD/IUPAC Name]
N-{1-[1-(4-Chlorobenzyl)-1H-benzimidazol-2-yl]éthyl}-2-furamide [French] [ACD/IUPAC Name]
919972-14-8 [RN]
AB00773625-01
AGN-PC-0138N5
AKOS000272319
AKOS016040743
DMRBOMNZDZPSSH-UHFFFAOYSA-N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 635.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.2±30.1 °C
    Index of Refraction: 1.654
    Molar Refractivity: 105.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 641.29
    ACD/KOC (pH 5.5): 3437.62
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 720.85
    ACD/KOC (pH 7.4): 3864.13
    Polar Surface Area: 60 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 288.9±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):  596.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-013  (Modified Grain method)
    Subcooled liquid VP: 8.96E-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):  0.4878
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.633E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -11.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5944
   Biowin2 (Non-Linear Model)     :   0.1532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0989  (months      )
   Biowin4 (Primary Survey Model) :   3.3398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2597
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2376
 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):  1.19E-008 Pa (8.96E-011 mm Hg)
  Log Koa (Koawin est  ): 16.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  5.18E+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 = 138.5546 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 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    :  2.029E+005
      Log Koc:  5.307 

 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 = 2.836 (BCF = 686)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.53E+010  hours   (1.054E+009 days)
    Half-Life from Model Lake :  2.76E+011  hours   (1.15E+010 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       0.00316         1.85         1000       
   Water     7.74            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  9.41            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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