ChemSpider 2D Image | 1-methyl-3-octylimidazolium | C12H23N2

1-methyl-3-octylimidazolium

  • Molecular FormulaC12H23N2
  • Average mass195.324 Da
  • Monoisotopic mass195.185577 Da
  • ChemSpider ID2015980

  • Charge - Charge

More details:

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

1H-Imidazolium, 3-methyl-1-octyl- [ACD/Index Name]
1-methyl-3-octylimidazolium
1-n-octyl-3-methylimidazolium
1-octyl-3-methylimidazolium
3-Methyl-1-octyl-1H-imidazol-3-ium [ACD/IUPAC Name]
3-Methyl-1-octyl-1H-imidazol-3-ium [German] [ACD/IUPAC Name]
3-Méthyl-1-octyl-1H-imidazol-3-ium [French] [ACD/IUPAC Name]
3-methyl-1-octylimidazolium
[C8mim]
[omim]
More...

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

AIDS208723 [DBID]
AIDS-208723 [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: 7
#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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000157  (Modified Grain method)
    Subcooled liquid VP: 0.000498 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):  5.613
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.152E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -0.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7635
   Biowin2 (Non-Linear Model)     :   0.8902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0681  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5054
   Biowin6 (MITI Non-Linear Model):   0.5797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2549
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0664 Pa (0.000498 mm Hg)
  Log Koa (Koawin est  ): 4.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-005 
       Octanol/air (Koa) model:  1.88E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00163 
       Mackay model           :  0.0036 
       Octanol/air (Koa) model:  1.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6662 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1940
      Log Koc:  3.288 

 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 = 1.835 (BCF = 68.39)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.0124 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.488  hours
    Half-Life from Model Lake :      133.1  hours   (5.547 days)

 Removal In Wastewater Treatment:
    Total removal:              89.12  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    42.91  percent
    Total to Air:               45.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.979           5.62         1000       
   Water     15.4            360          1000       
   Soil      76.4            720          1000       
   Sediment  7.2             3.24e+003    0          
     Persistence Time: 399 hr

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