ChemSpider 2D Image | ethyl oxirane | C4H8O

ethyl oxirane

  • Molecular FormulaC4H8O
  • Average mass72.106 Da
  • Monoisotopic mass72.057518 Da
  • ChemSpider ID7546

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Featured data source



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

(±)-Ethyloxirane
(±)-Ethyloxirane
1,2-EPOXYBUTANE
1,2-Epoxybutane (EBU)
106-88-7 [RN]
247-545-2 [EINECS]
2-Ethyloxiran [German] [ACD/IUPAC Name]
2-Ethyloxirane [ACD/IUPAC Name]
2-Éthyloxirane [French] [ACD/IUPAC Name]
ethyl oxirane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

109975_ALDRICH [DBID]
19930_FLUKA [DBID]
241342_ALDRICH [DBID]
AI3-03545 [DBID]
BRN 0102411 [DBID]
BRN 1420785 [DBID]
c0077 [DBID]
C14449 [DBID]
Caswell No. 424 [DBID]
CCRIS 6387 [DBID]
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  • 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      colourless liquid with an unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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      ORL-RAT LD50 500 mg kg-1, SKN-RBT LD50 2100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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




                    

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