ChemSpider 2D Image | 5-Bromo-1-butyl-1H-benzimidazole | C11H13BrN2

5-Bromo-1-butyl-1H-benzimidazole

  • Molecular FormulaC11H13BrN2
  • Average mass253.138 Da
  • Monoisotopic mass252.026199 Da
  • ChemSpider ID11604161

More details:

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

1H-Benzimidazole, 5-bromo-1-butyl- [ACD/Index Name]
406236-04-2 [RN]
5-Brom-1-butyl-1H-benzimidazol [German] [ACD/IUPAC Name]
5-Bromo-1-butyl-1H-benzimidazole [ACD/IUPAC Name]
5-Bromo-1-butyl-1H-benzimidazole [French] [ACD/IUPAC Name]
5-Bromo-1-butyl-1H-benzo[d]imidazole
[406236-04-2] [RN]
5-bromo-1-butylbenzimidazole
HI-1854
MFCD21609568 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 350.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 165.8±25.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 62.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 222.39
    ACD/KOC (pH 5.5): 1603.20
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 254.11
    ACD/KOC (pH 7.4): 1831.87
    Polar Surface Area: 18 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 179.8±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-006  (Modified Grain method)
    Subcooled liquid VP: 4.08E-005 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):  6.554
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -3.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6251
   Biowin2 (Non-Linear Model)     :   0.3965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8021  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3073
   Biowin6 (MITI Non-Linear Model):   0.1837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1350
 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):  0.00544 Pa (4.08E-005 mm Hg)
  Log Koa (Koawin est  ): 7.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000551 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0195 
       Mackay model           :  0.0423 
       Octanol/air (Koa) model:  0.00093 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5402 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1901
      Log Koc:  3.279 

 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 = 2.492 (BCF = 310.3)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      129.4  hours   (5.392 days)
    Half-Life from Model Lake :       1545  hours   (64.38 days)

 Removal In Wastewater Treatment:
    Total removal:              37.55  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.92  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.849           9.67         1000       
   Water     22.9            360          1000       
   Soil      72.2            720          1000       
   Sediment  4.04            3.24e+003    0          
     Persistence Time: 484 hr

    Click to predict properties on the Chemicalize site


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