ChemSpider 2D Image | N-{2-[1-(2-Bromo-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}-2-furamide | C17H16BrN3O2

N-{2-[1-(2-Bromo-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}-2-furamide

  • Molecular FormulaC17H16BrN3O2
  • Average mass374.232 Da
  • Monoisotopic mass373.042572 Da
  • ChemSpider ID11094741

More details:

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

2-Furancarboxamide, N-[2-[1-(2-bromo-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-{2-[1-(2-Brom-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}-2-furamid [German] [ACD/IUPAC Name]
N-{2-[1-(2-Bromo-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}-2-furamide [ACD/IUPAC Name]
N-{2-[1-(2-Bromo-2-propén-1-yl)-1H-benzimidazol-2-yl]éthyl}-2-furamide [French] [ACD/IUPAC Name]
N-{2-[1-(2-Bromoprop-2-en-1-yl)-1H-benzimidazol-2-yl]ethyl}-2-furamide
Furan-2-carboxylic acid {2-[1-(2-bromo-allyl)-1H-benzoimidazol-2-yl]-ethyl}-amide
N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]furan-2-carboxamide
N-{2-[1-(2-bromoprop-2-en-1-yl)-1H-benzimidazol-2-yl]ethyl}furan-2-carboxamide
N-{2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl}-2-furylcarboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 593.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.7±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 92.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 151.86
ACD/KOC (pH 5.5): 1127.55
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.01
ACD/KOC (pH 7.4): 1692.93
Polar Surface Area: 60 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 256.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-012  (Modified Grain method)
    Subcooled liquid VP: 9.23E-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):  4.079
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.781 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.348E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7880
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2720  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0648
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2576
 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):  1.23E-007 Pa (9.23E-010 mm Hg)
  Log Koa (Koawin est  ): 14.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.4 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.0310 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.827E+004
      Log Koc:  4.262 

 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 = 2.036 (BCF = 108.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.72E+009  hours   (2.383E+008 days)
    Half-Life from Model Lake :  6.24E+010  hours   (2.6E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.00217         1.67         1000       
   Water     11.7            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.956           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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