ethyl oxirane C4H8O structure

C4H8O structure
Molecular Formula C4H8O
Average mass 72.106 Da
Density 0.9±0.1 g/cm3
Boiling Point 63.4±0.0 °C at 760 mmHg
Flash Point -12.2±0.0 °C
Molar Refractivity 20.2±0.3 cm3
Polarizability 8.0±0.5 10-24cm3
Surface Tension 28.3±3.0 dyne/cm
Molar Volume 81.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with an unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but prone to polymerization – stabilizer may be added to neat liquid.Highly flammable. Incompatible with strong oxidizing agents,acids, bases, anhydrous metal halides, amino, hydroxyl and carb
      oxyl-containingcompounds. Inorganic acids and charcoal may lead to polymerization. Heat,light and moisture sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 500 mg kg-1, SKN-RBT LD50 2100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth Q-200063
      GHS02; GHS07; GHS08 Biosynth Q-200063
      H225; H302; H312; H315; H319; H332; H335; H351; H412 Biosynth Q-200063
      Highly Flammable/Toxic SynQuest 2109-1-00
      P210; P261; P273; P280; P305+P351+P338 Biosynth Q-200063
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      509 (estimated with error: 68) NIST Spectra mainlib_228812, replib_118535, replib_34327
      587 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 106887; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 106887; Active phase: OV-101; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 106887; Active phase: OV-101; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      588 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 90 C; CAS no: 106887; Active phase: OV-101; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      587.4 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 106887; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772.) NIST Spectra nist ri
      587.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 106887; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772.) NIST Spectra nist ri
      566 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 106887; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      574 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 106887; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      551 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 106887; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377.) NIST Spectra nist ri
      552 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 106887; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377.) NIST Spectra nist ri
      557 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 106887; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 35(5), 2006, 374-377.) NIST Spectra nist ri
      579 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 106887; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri
      582 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 106887; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      600 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 106887; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      571 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 106887; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133.) NIST Spectra nist ri
      840 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 106887; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 63.4±0.0 °C at 760 mmHg
Vapour Pressure: 183.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -12.2±0.0 °C
Index of Refraction: 1.407
Molar Refractivity: 20.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 39.48
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 39.48
Polar Surface Area: 13 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 81.9±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) = 0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 57.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): -86.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 185 (Mean VP of Antoine & Grain methods)
 MP (exp database): -150 deg C
 BP (exp database): 63.3 deg C
 VP (exp database): 1.80E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.465e+004
 log Kow used: 0.86 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 9.5e+004 mg/L (25 deg C)
 Exper. Ref: BOGYO,DA ET AL. (1980)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 46148 mg/L
 Wat Sol (Exper. database match) = 95000.00
 Exper. Ref: BOGYO,DA ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.12E-004 atm-m3/mole
 Group Method: 1.73E-004 atm-m3/mole
 Exper Database: 1.80E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.121E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.86 (KowWin est)
 Log Kaw used: -2.133 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.993
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3659
 Biowin2 (Non-Linear Model) : 0.1908
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0312 (weeks )
 Biowin4 (Primary Survey Model) : 3.7340 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5811
 Biowin6 (MITI Non-Linear Model): 0.7095
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4447
 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): 2.4E+004 Pa (180 mm Hg)
 Log Koa (Koawin est ): 2.993
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.25E-010 
 Octanol/air (Koa) model: 2.42E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.51E-009 
 Mackay model : 1E-008 
 Octanol/air (Koa) model: 1.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.8143 E-12 cm3/molecule-sec
 Half-Life = 5.895 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 70.743 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.26E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.491
 Log Koc: 0.652 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 7.206E-002 L/mol-sec
 Ka Half-Life at pH 7: 3.048 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.86 (estimated)

 Volatilization from Water:
 Henry LC: 0.00018 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.629 hours
 Half-Life from Model Lake : 110.8 hours (4.616 days)

 Removal In Wastewater Treatment:
 Total removal: 9.83 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.66 percent
 Total to Air: 8.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 17.5 134 1000 
 Water 43.8 360 1000 
 Soil 38.6 720 1000 
 Sediment 0.0856 3.24e+003 0 
 Persistence Time: 232 hr




 

Click to predict properties on the Chemicalize site