ChemSpider 2D Image | N-Butylbenzimidazole | C11H14N2

N-Butylbenzimidazole

  • Molecular FormulaC11H14N2
  • Average mass174.242 Da
  • Monoisotopic mass174.115692 Da
  • ChemSpider ID363308

More details:

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

1-Butyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Butyl-1H-benzimidazole [ACD/IUPAC Name]
1-Butyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-butyl- [ACD/Index Name]
4886-30-0 [RN]
N-Butylbenzimidazole
"1-BUTYL-1,3-BENZODIAZOLE"
"1-BUTYL-1H-1,3-BENZODIAZOLE"
[4886-30-0] [RN]
1-BUTYL-1,3-BENZODIAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC28963 [DBID]
ZINC01651863 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 296.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 133.4±22.6 °C
    Index of Refraction: 1.571
    Molar Refractivity: 55.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 35.88
    ACD/KOC (pH 5.5): 370.71
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.86
    ACD/KOC (pH 7.4): 732.13
    Polar Surface Area: 18 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 38.3±7.0 dyne/cm
    Molar Volume: 167.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000221 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):  97.43
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.695E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -3.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7730
   Biowin2 (Non-Linear Model)     :   0.9151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1124  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3835
   Biowin6 (MITI Non-Linear Model):   0.3553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0396
 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):  0.0295 Pa (0.000221 mm Hg)
  Log Koa (Koawin est  ): 6.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  5.97E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00366 
       Mackay model           :  0.00808 
       Octanol/air (Koa) model:  4.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8780 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1173
      Log Koc:  3.069 

 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 = 1.807 (BCF = 64.05)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.58  hours   (1.816 days)
    Half-Life from Model Lake :      586.1  hours   (24.42 days)

 Removal In Wastewater Treatment:
    Total removal:               9.51  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.43  percent
    Total to Air:                0.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.658           6.44         1000       
   Water     24              360          1000       
   Soil      74.7            720          1000       
   Sediment  0.66            3.24e+003    0          
     Persistence Time: 455 hr

    Click to predict properties on the Chemicalize site


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