ChemSpider 2D Image | 1-Allyl-3-methyl-1H-imidazol-3-ium | C7H11N2

1-Allyl-3-methyl-1H-imidazol-3-ium

  • Molecular FormulaC7H11N2
  • Average mass123.175 Da
  • Monoisotopic mass123.091675 Da
  • ChemSpider ID9404503

  • Charge - Charge

More details:

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

1-Allyl-3-methyl-1H-imidazol-3-ium [ACD/IUPAC Name]
1-Allyl-3-methyl-1H-imidazol-3-ium [German] [ACD/IUPAC Name]
1-Allyl-3-méthyl-1H-imidazol-3-ium [French] [ACD/IUPAC Name]
1H-Imidazolium, 3-methyl-1-(2-propen-1-yl)- [ACD/Index Name]
1-Allyl-3-methylimidazolium
98806-09-8 [RN]

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: 2
#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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0291  (Modified Grain method)
    Subcooled liquid VP: 0.0297 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):  1934
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4784.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.419E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -1.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.7814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9292  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4417
   Biowin6 (MITI Non-Linear Model):   0.4734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2756
 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):  3.96 Pa (0.0297 mm Hg)
  Log Koa (Koawin est  ): 3.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-007 
       Octanol/air (Koa) model:  2.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.74E-005 
       Mackay model           :  6.06E-005 
       Octanol/air (Koa) model:  2.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3700 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.025 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.9
      Log Koc:  1.959 

 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 = 0.839 (BCF = 6.906)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.00224 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.417  hours
    Half-Life from Model Lake :      108.1  hours   (4.506 days)

 Removal In Wastewater Treatment:
    Total removal:              48.27  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.36  percent
    Total to Air:               46.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.29            3.44         1000       
   Water     59.7            360          1000       
   Soil      36.8            720          1000       
   Sediment  0.211           3.24e+003    0          
     Persistence Time: 110 hr

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