ChemSpider 2D Image | 5-Bromo-N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-2-furamide | C19H14BrN3O2

5-Bromo-N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-2-furamide

  • Molecular FormulaC19H14BrN3O2
  • Average mass396.237 Da
  • Monoisotopic mass395.026947 Da
  • ChemSpider ID2247590

More details:

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

2-furancarboxamide, 5-bromo-N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-
2-Furancarboxamide, 5-bromo-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]- [ACD/Index Name]
5-Brom-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
5-Bromo-N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-2-furamide
5-Bromo-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-furamide [ACD/IUPAC Name]
5-Bromo-N-[4-(6-méthyl-1H-benzimidazol-2-yl)phényl]-2-furamide [French] [ACD/IUPAC Name]
5-Bromo-furan-2-carboxylic acid [4-(5-methyl-1H-benzoimidazol-2-yl)-phenyl]-amide
5-bromo-N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]furan-2-carboxamide

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

ZINC04755676 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 661.20
ACD/KOC (pH 5.5): 2966.34
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1333.15
ACD/KOC (pH 7.4): 5980.88
Polar Surface Area: 71 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 254.5±3.0 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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-015  (Modified Grain method)
    Subcooled liquid VP: 4.56E-012 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):  0.7365
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.793E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -12.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7134
   Biowin2 (Non-Linear Model)     :   0.2636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0585  (months      )
   Biowin4 (Primary Survey Model) :   3.2594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0579
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9624
 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):  6.08E-010 Pa (4.56E-012 mm Hg)
  Log Koa (Koawin est  ): 17.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E+003 
       Octanol/air (Koa) model:  3.9E+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 = 103.9925 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 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    :  1.273E+004
      Log Koc:  4.105 

 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 = 2.584 (BCF = 383.6)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.162E+011  hours   (1.734E+010 days)
    Half-Life from Model Lake : 4.541E+012  hours   (1.892E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0046          2.47         1000       
   Water     8.45            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  4.74            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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