ChemSpider 2D Image | 2-ETHYLIMIDAZOLINE | C5H10N2

2-ETHYLIMIDAZOLINE

  • Molecular FormulaC5H10N2
  • Average mass98.146 Da
  • Monoisotopic mass98.084396 Da
  • ChemSpider ID13001

More details:

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

1H-Imidazole, 2-ethyl-4,5-dihydro- [ACD/Index Name]
2-Ethyl-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-Ethyl-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-Éthyl-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
2-ETHYLIMIDAZOLINE
930-52-9 [RN]
T5M CN BUTJ B2 [WLN]
[930-52-9] [RN]
111547-87-6 [RN]
2-?ethyl-?4,?5-?dihydro-1H-?Imidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0105463 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 211.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 82.0±18.7 °C
Index of Refraction: 1.538
Molar Refractivity: 29.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 34.7±7.0 dyne/cm
Molar Volume: 92.6±7.0 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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00347  (Modified Grain method)
    Subcooled liquid VP: 0.0077 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):  1.297e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.455E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -4.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9823  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5094
   Biowin6 (MITI Non-Linear Model):   0.6489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5425
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.03 Pa (0.0077 mm Hg)
  Log Koa (Koawin est  ): 5.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-006 
       Octanol/air (Koa) model:  9.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000234 
       Octanol/air (Koa) model:  7.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8891 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.5
      Log Koc:  2.200 

 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 = 0.166 (BCF = 1.466)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      682.6  hours   (28.44 days)
    Half-Life from Model Lake :       7530  hours   (313.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.479           3.57         1000       
   Water     42.9            360          1000       
   Soil      56.5            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 360 hr

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