ChemSpider 2D Image | 3-[2-(1H-Inden-3-yl)ethyl]-1-mesityl-1H-imidazol-3-ium | C23H25N2

3-[2-(1H-Inden-3-yl)ethyl]-1-mesityl-1H-imidazol-3-ium

  • Molecular FormulaC23H25N2
  • Average mass329.457 Da
  • Monoisotopic mass329.201233 Da
  • ChemSpider ID17627787

  • Charge - Charge

More details:

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

1H-Imidazolium, 3-[2-(1H-inden-3-yl)ethyl]-1-(2,4,6-trimethylphenyl)- [ACD/Index Name]
3-[2-(1H-Inden-3-yl)ethyl]-1-mesityl-1H-imidazol-3-ium [ACD/IUPAC Name]
3-[2-(1H-Inden-3-yl)ethyl]-1-mesityl-1H-imidazol-3-ium [German] [ACD/IUPAC Name]
3-[2-(1H-Indén-3-yl)éthyl]-1-mésityl-1H-imidazol-3-ium [French] [ACD/IUPAC Name]

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: 4
#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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-008 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):  0.00349
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.669E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -6.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8099
   Biowin2 (Non-Linear Model)     :   0.6577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1739  (months      )
   Biowin4 (Primary Survey Model) :   3.0997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0174
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2814
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 13.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.5419 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.258E+006
      Log Koc:  6.100 

 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 = 4.167 (BCF = 1.471e+004)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.064E+004  hours   (2526 days)
    Half-Life from Model Lake : 6.616E+005  hours   (2.757E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00266         0.261        1000       
   Water     1.45            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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