ChemSpider 2D Image | 2-Ethylimidazole | C5H8N2

2-Ethylimidazole

  • Molecular FormulaC5H8N2
  • Average mass96.130 Da
  • Monoisotopic mass96.068748 Da
  • ChemSpider ID59518

More details:






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

1072-62-4 [RN]
1H-Imidazole, 2-ethyl- [ACD/Index Name]
214-011-5 [EINECS]
2-Ethyl-1H-imidazol [German] [ACD/IUPAC Name]
2-Ethyl-1H-imidazole [ACD/IUPAC Name]
2-Éthyl-1H-imidazole [French] [ACD/IUPAC Name]
2-Ethylimidazole
2-(1H-Imidazol-2-yl)acetonitrile
214-011-5MFCD00005192
23184-45-4 [RN]
More...

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

MFCD00005192 [DBID]
239348_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 268.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 133.1±5.1 °C
Index of Refraction: 1.516
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 29 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 93.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00487  (Modified Grain method)
    Subcooled liquid VP: 0.00758 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):  1.387e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16410 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.441E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -3.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7564
   Biowin2 (Non-Linear Model)     :   0.9021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9119  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3873
   Biowin6 (MITI Non-Linear Model):   0.4714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4439
 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):  1.01 Pa (0.00758 mm Hg)
  Log Koa (Koawin est  ): 4.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-006 
       Octanol/air (Koa) model:  1.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000107 
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  1.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5558 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.43
      Log Koc:  1.483 

 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 = 0.145 (BCF = 1.395)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      105.4  hours   (4.39 days)
    Half-Life from Model Lake :       1232  hours   (51.32 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.423           2.83         1000       
   Water     43.5            360          1000       
   Soil      56              720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 346 hr




                    

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