ChemSpider 2D Image | 1-butyl-3-methylimidazolium | C8H15N2

1-butyl-3-methylimidazolium

  • Molecular FormulaC8H15N2
  • Average mass139.218 Da
  • Monoisotopic mass139.122971 Da
  • ChemSpider ID2015918
  • Charge - Charge


More details:






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

1-butyl-3-methyl imidazolium
1-Butyl-3-methyl-1H-imidazol-3-ium [ACD/IUPAC Name]
1-Butyl-3-methyl-1H-imidazol-3-ium [German] [ACD/IUPAC Name]
1-Butyl-3-méthyl-1H-imidazol-3-ium [French] [ACD/IUPAC Name]
1-butyl-3-methylimidazolium
1H-Imidazolium, 1-butyl-3-methyl- [ACD/Index Name]
1-methyl-3-butylimidazolium
1-n-butyl-3-methylimidazolium
3-butyl-1-methylimidazolium
[bmim]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02506538 [DBID]
ZINC04242267 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 9 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00878  (Modified Grain method)
    Subcooled liquid VP: 0.0115 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):  486.8
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1519.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.280E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -0.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7902
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4747
   Biowin6 (MITI Non-Linear Model):   0.5556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1509
 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):  1.53 Pa (0.0115 mm Hg)
  Log Koa (Koawin est  ): 3.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  6.4E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-005 
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  5.12E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0140 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.7
      Log Koc:  2.224 

 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 = 1.322 (BCF = 21.01)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.004 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.372  hours
    Half-Life from Model Lake :      113.5  hours   (4.731 days)

 Removal In Wastewater Treatment:
    Total removal:              62.07  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:               59.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.41            6.42         1000       
   Water     44.7            360          1000       
   Soil      50.5            720          1000       
   Sediment  0.386           3.24e+003    0          
     Persistence Time: 143 hr




                    

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