ChemSpider 2D Image | 1-[(3-Butyn-1-yloxy)methyl]-2,3-dimethyl-1H-imidazol-3-ium | C10H15N2O

1-[(3-Butyn-1-yloxy)methyl]-2,3-dimethyl-1H-imidazol-3-ium

  • Molecular FormulaC10H15N2O
  • Average mass179.238 Da
  • Monoisotopic mass179.117889 Da
  • ChemSpider ID2344669
  • Charge - Charge


More details:






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

1-[(3-Butin-1-yloxy)methyl]-2,3-dimethyl-1H-imidazol-3-ium [German] [ACD/IUPAC Name]
1-[(3-Butyn-1-yloxy)methyl]-2,3-dimethyl-1H-imidazol-3-ium [ACD/IUPAC Name]
1-[(3-Butyn-1-yloxy)méthyl]-2,3-diméthyl-1H-imidazol-3-ium [French] [ACD/IUPAC Name]
1H-Imidazolium, 1-[(3-butyn-1-yloxy)methyl]-2,3-dimethyl- [ACD/Index Name]

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: 3
#H bond donors: 0
#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: 18 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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000166  (Modified Grain method)
    Subcooled liquid VP: 0.00077 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):  763
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6261.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.102E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -3.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3700
   Biowin2 (Non-Linear Model)     :   0.0851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3899
   Biowin6 (MITI Non-Linear Model):   0.2949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0146
 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):  0.103 Pa (0.00077 mm Hg)
  Log Koa (Koawin est  ): 5.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-005 
       Octanol/air (Koa) model:  1.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  1.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2277 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.38
      Log Koc:  1.719 

 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 = 0.983 (BCF = 9.623)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      123.7  hours   (5.154 days)
    Half-Life from Model Lake :       1461  hours   (60.89 days)

 Removal In Wastewater Treatment:
    Total removal:               2.81  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.36  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.138           2.19         1000       
   Water     27.6            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 821 hr




                    

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