ChemSpider 2D Image | 1,3-Bis(2,6-diisopropylphenyl)-1H-imidazol-3-ium-2-carboxylate | C28H36N2O2

1,3-Bis(2,6-diisopropylphenyl)-1H-imidazol-3-ium-2-carboxylate

  • Molecular FormulaC28H36N2O2
  • Average mass432.598 Da
  • Monoisotopic mass432.277679 Da
  • ChemSpider ID13115864

More details:






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

1,3-Bis(2,6-diisopropylphenyl)-1H-imidazol-3-ium-2-carboxylat [German] [ACD/IUPAC Name]
1,3-Bis(2,6-diisopropylphenyl)-1H-imidazol-3-ium-2-carboxylate [ACD/IUPAC Name]
1,3-Bis(2,6-diisopropylphényl)-1H-imidazol-3-ium-2-carboxylate [French] [ACD/IUPAC Name]
1H-Imidazolium, 1,3-bis[2,6-bis(1-methylethyl)phenyl]-2-carboxy-, inner salt [ACD/Index Name]
(s)-1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-3-ium-2-carboxylate
1,3-bis(2,6-diisopropylphenyl)imidazolylium-2-carboxylate
1,3-Bis[2,6-di(propan-2-yl)phenyl]-1H-imidazol-3-ium-2-carboxylate
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate
917604-39-8 [RN]

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: 4
#H bond donors: 1
#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: 49 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) =  9.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-013  (Modified Grain method)
    Subcooled liquid VP: 8.14E-011 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):  2.225e-005
       log Kow used: 9.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9866e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.859E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.29  (KowWin est)
  Log Kaw used:  -12.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9371
   Biowin2 (Non-Linear Model)     :   0.8315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0316  (months      )
   Biowin4 (Primary Survey Model) :   2.9572  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1679
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6238
 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):  1.09E-008 Pa (8.14E-011 mm Hg)
  Log Koa (Koawin est  ): 21.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  276 
       Octanol/air (Koa) model:  8.18E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6289 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.182E+005
      Log Koc:  5.913 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.516E+010  hours   (3.548E+009 days)
    Half-Life from Model Lake :  9.29E+011  hours   (3.871E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.000594        6.65         1000       
   Water     1.15            1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  56.9            1.3e+004     0          
     Persistence Time: 6.23e+003 hr




                    

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