1-Ethylimidazole C5H8N2 structure

C5H8N2 structure
Molecular Formula C5H8N2
Average mass 96.130 Da
Density 1.0±0.1 g/cm3
Boiling Point 206.9±9.0 °C at 760 mmHg
Flash Point 78.9±18.7 °C
Molar Refractivity 29.9±0.5 cm3
Polarizability 11.8±0.5 10-24cm3
Surface Tension 34.4±7.0 dyne/cm
Molar Volume 98.6±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light-yellow liquid Novochemy
      [NC-07025]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-07025]
      36/37/38 Novochemy
      [NC-07025]
      Corrosive/Harmful/Light Sensitive/Store under Argon SynQuest 3H32-1-W0, 63208
      Danger Biosynth W-104539
      GHS02; GHS07; GHS09 Novochemy
      [NC-07025]
      GHS05; GHS07 Biosynth W-104539
      H302; H315; H318; H412 Biosynth W-104539
      H332; H403 Novochemy
      [NC-07025]
      IRRITANT Matrix Scientific 075551
      P273; P280; P305+P351+P338 Biosynth W-104539
      P305+P351+P338; P376; P270 Novochemy
      [NC-07025]
      R22 Novochemy
      [NC-07025]
      Warning Novochemy
      [NC-07025]
  • Gas Chromatography
    • Retention Index (Kovats):

      814 (estimated with error: 83) NIST Spectra mainlib_230413, replib_288384
      991 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 110 C; CAS no: 7098079; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Kuz’menko, T.E.; Krikunova, N.I., The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compounds, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 321-324.) NIST Spectra nist ri
      990 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 7098079; Active phase: OV-101; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Sal’kova, M.A., Prediction of Retention Indexes of Alkylimadazoles Under Conditions of Capillary Gas Chromatography, J. Anal. Chem. USSR (Engl. Transl.), 47(7), 1992, 932-937, In original 1269-1275.) NIST Spectra nist ri
      1714 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 7098079; Active phase: PEG-40M/KF; Phase thickness: 0.2 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Sal’kova, M.A., Prediction of Retention Indexes of Alkylimadazoles Under Conditions of Capillary Gas Chromatography, J. Anal. Chem. USSR (Engl. Transl.), 47(7), 1992, 932-937, In original 1269-1275.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 206.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 78.9±18.7 °C
Index of Refraction: 1.517
Molar Refractivity: 29.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.33
Polar Surface Area: 18 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 34.4±7.0 dyne/cm
Molar Volume: 98.6±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) = 1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 214.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 14.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.241 (Mean VP of Antoine & Grain methods)
 BP (exp database): 208 deg C

 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) = 26254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.06E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.198E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.10 (KowWin est)
 Log Kaw used: -2.363 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.463
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7018
 Biowin2 (Non-Linear Model) : 0.8380
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9867 (weeks )
 Biowin4 (Primary Survey Model) : 3.7090 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5006
 Biowin6 (MITI Non-Linear Model): 0.6364
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4962
 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): 29.6 Pa (0.222 mm Hg)
 Log Koa (Koawin est ): 3.463
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.01E-007 
 Octanol/air (Koa) model: 7.13E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.66E-006 
 Mackay model : 8.11E-006 
 Octanol/air (Koa) model: 5.7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 37.1013 E-12 cm3/molecule-sec
 Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.459 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.88E-006 (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: 0.000106 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.416 hours
 Half-Life from Model Lake : 152.2 hours (6.342 days)

 Removal In Wastewater Treatment:
 Total removal: 6.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.72 percent
 Total to Air: 5.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.1 6.92 1000 
 Water 46.1 360 1000 
 Soil 51.7 720 1000 
 Sediment 0.0945 3.24e+003 0 
 Persistence Time: 240 hr




 

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