ChemSpider 2D Image | 1-ethyl-3-methylimidazolium | C6H11N2

1-ethyl-3-methylimidazolium

  • Molecular FormulaC6H11N2
  • Average mass111.164 Da
  • Monoisotopic mass111.091675 Da
  • ChemSpider ID151883

  • Charge - Charge

More details:

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

1-ethyl 3-methyl-imidazolium
1-Ethyl-3-methyl-1H-imidazol-3-ium [ACD/IUPAC Name]
1-Ethyl-3-methyl-1H-imidazol-3-ium [German] [ACD/IUPAC Name]
1-Éthyl-3-méthyl-1H-imidazol-3-ium [French] [ACD/IUPAC Name]
1-ethyl-3-methylimidazolium
1-ethyl-3-methyl-imidazolium
1H-Imidazolium, 1-ethyl-3-methyl- [ACD/Index Name]
1H-imidazolium, 3-ethyl-1-methyl-
1-n-ethyl-3-methylimidazolium
3-ethyl-1-methyl-1H-imidazol-3-ium
More...

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

ZINC00388672 [DBID]
ZINC02507639 [DBID]

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

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: 1
#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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0736  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4284
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.490E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -1.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4593
   Biowin6 (MITI Non-Linear Model):   0.5435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4166
 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):  9.27 Pa (0.0695 mm Hg)
  Log Koa (Koawin est  ): 2.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E-007 
       Octanol/air (Koa) model:  1.15E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-005 
       Mackay model           :  2.59E-005 
       Octanol/air (Koa) model:  9.23E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2373 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.29
      Log Koc:  1.693 

 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 = 0.566 (BCF = 3.682)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00227 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.342  hours
    Half-Life from Model Lake :      102.6  hours   (4.277 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.18  percent
    Total to Air:               47.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.27            6.89         1000       
   Water     67.6            360          1000       
   Soil      24.9            720          1000       
   Sediment  0.175           3.24e+003    0          
     Persistence Time: 97.5 hr

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