ChemSpider 2D Image | 2-Butyl-1H-benzimidazole | C11H14N2

2-Butyl-1H-benzimidazole

  • Molecular FormulaC11H14N2
  • Average mass174.242 Da
  • Monoisotopic mass174.115692 Da
  • ChemSpider ID20781

More details:






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

1H-benzimidazole, 2-butyl- [ACD/Index Name]
2-Butyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Butyl-1H-benzimidazole [ACD/IUPAC Name]
2-Butyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 2-butyl- (9CI)
2-(But-1-yl)-1H-benzimidazole
2-Butyl thiocyanate
2-butyl-1H-1,3-benzodiazole
2-butyl-1H-benzo[d]imidazole
2-Butyl-1H-benzoimidazole
More...

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

BRN 0125144 [DBID]
IFLab1_003920 [DBID]
ZINC02713312 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 358.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 181.3±5.7 °C
Index of Refraction: 1.605
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 25.35
ACD/KOC (pH 5.5): 224.73
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.15
ACD/KOC (pH 7.4): 1038.75
Polar Surface Area: 29 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 160.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-006  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  97.43
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.001E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -4.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8277
   Biowin2 (Non-Linear Model)     :   0.9505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7969  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2702
   Biowin6 (MITI Non-Linear Model):   0.2192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0127
 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):  0.00336 Pa (2.52E-005 mm Hg)
  Log Koa (Koawin est  ): 7.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000893 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0312 
       Mackay model           :  0.0667 
       Octanol/air (Koa) model:  0.000922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3325 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1150
      Log Koc:  3.061 

 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:  9.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      817.5  hours   (34.06 days)
    Half-Life from Model Lake :       9028  hours   (376.2 days)

 Removal In Wastewater Treatment:
    Total removal:               8.67  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.271           2.75         1000       
   Water     24.8            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.682           3.24e+003    0          
     Persistence Time: 465 hr




                    

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