ChemSpider 2D Image | 3-(2-Acetoxy-2-phenylethyl)-1H-imidazol-3-ium | C13H15N2O2

3-(2-Acetoxy-2-phenylethyl)-1H-imidazol-3-ium

  • Molecular FormulaC13H15N2O2
  • Average mass231.270 Da
  • Monoisotopic mass231.112808 Da
  • ChemSpider ID3803494

  • Charge - Charge

More details:

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

1H-Imidazolium, 3-[2-(acetyloxy)-2-phenylethyl]- [ACD/Index Name]
3-(2-Acetoxy-2-phenylethyl)-1H-imidazol-3-ium [ACD/IUPAC Name]
3-(2-Acetoxy-2-phenylethyl)-1H-imidazol-3-ium [German] [ACD/IUPAC Name]
3-(2-Acétoxy-2-phényléthyl)-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: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#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: 46 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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-006  (Modified Grain method)
    Subcooled liquid VP: 3.71E-005 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):  348.1
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  423.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.421E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -6.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9402
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4766
   Biowin6 (MITI Non-Linear Model):   0.4992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4422
 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):  0.00495 Pa (3.71E-005 mm Hg)
  Log Koa (Koawin est  ): 8.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000606 
       Octanol/air (Koa) model:  5.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0214 
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  0.00437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6348 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  547.5
      Log Koc:  2.738 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.205E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.571  days   
  Kb Half-Life at pH 7:       1.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.049 (BCF = 11.2)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.355E+004  hours   (1815 days)
    Half-Life from Model Lake : 4.753E+005  hours   (1.98E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.229           5.63         1000       
   Water     23.7            360          1000       
   Soil      76              720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 578 hr

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