Ethylene oxide C2H4O structure – Flashcards

Flashcard maker : Jessica Forbes

Molecular Formula C2H4O
Average mass 44.053 Da
Density 1.0±0.1 g/cm3
Boiling Point 10.7±0.0 °C at 760 mmHg
Flash Point -49.0±15.3 °C
Molar Refractivity 10.8±0.3 cm3
Polarizability 4.3±0.5 10-24cm3
Surface Tension 31.3±3.0 dyne/cm
Molar Volume 44.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -111 °C Oxford University Chemical Safety Data (No longer updated) More details
      -111 °C Jean-Claude Bradley Open Melting Point Dataset 16045
      -111.7 °C Jean-Claude Bradley Open Melting Point Dataset 21302
      -111 °C (Literature) LabNetwork LN00225610
      -111.7 °C FooDB FDB003358
    • Experimental Boiling Point:

      51 F (10.5556 °C)
      NIOSH KX2450000
      10.7 °C Oxford University Chemical Safety Data (No longer updated) More details
      10.7 °C (Literature) LabNetwork LN00225610
      10.8 °C FooDB FDB003358
    • Experimental Ionization Potent:

      10.56 Ev NIOSH KX2450000
    • Experimental Vapor Pressure:

      1.46 atm (1109.6 mmHg)
      NIOSH KX2450000
    • Experimental LogP:

      0.3 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
    • Experimental Flash Point:

      -20 F (-28.8889 °C)
      (Gas, Liquid, None) NIOSH KX2450000
      -20 °C Oxford University Chemical Safety Data (No longer updated) More details
      <-17.7 °C LabNetwork LN00225610
    • Experimental Freezing Point:

      -171 F (-112.7778 °C)
      NIOSH KX2450000
    • Experimental Refraction Index:

      7 FooDB FDB003358
    • Experimental Solubility:

      Miscible NIOSH KX2450000
  • Miscellaneous
    • Appearance:

      Colorless gas or liquid (below 51F) with an ether-like odor. NIOSH KX2450000
      colourless gas Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 72 mg kg-1, SCU-RAT LD50 187 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately (liquid) NIOSH KX2450000
    • Exposure Routes:

      inhalation, ingestion (liquid), skin and/or eye contact NIOSH KX2450000
    • Symptoms:

      Irritation eyes, skin, nose, throat; peculiar taste; headache; nausea, vomiting, diarrhea; dyspnea (breathing difficulty), cyanosis, pulmonary edema; drowsiness, lassitude (weakness, exhaustion), inco
      ordination; EKG abnormalities; eye, skin burns (liquid or high vapor concentration); liquid: frostbite; reproductive effects; [potential occupational carcinogen]; in animals: convulsions; liver, kidne
      y damage NIOSH KX2450000
    • Target Organs:

      Eyes, skin, respiratory system, liver, central nervous system, blood, kidneys, reproductive system Cancer Site [peritoneal cancer, leukemia] NIOSH KX2450000
    • Incompatibility:

      Strong acids, alkalis & oxidizers; chlorides of iron, aluminum & tin; oxides of iron & aluminum; water NIOSH KX2450000
    • Personal Protection:

      Skin: Prevent skin contact (liquid) Eyes: Prevent eye contact (liquid) Wash skin: When contaminated (liquid) Remove: When wet (flammable) Change: No recommendation Provide: Quick drench (liquid) NIOSH KX2450000
    • Exposure Limits:

      NIOSH REL : Ca TWA 3 ) C 5 ppm (9 mg/m 3 ) [10-min/day] See Appendix A OSHA PEL : [1910.1047] TWA 1 ppm 5 ppm [15-minute Excursion] NIOSH KX2450000
  • Gas Chromatography
    • Retention Index (Kovats):

      349 (estimated with error: 68) NIST Spectra mainlib_18867, replib_61296, replib_18868
      397 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 75218; 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
      410 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 75218; 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):

      417 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 75218; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75218; 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
      405.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 75218; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      405 (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: 75218; 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
      400 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75218; 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
      680 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 75218; 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: 1.0±0.1 g/cm3
Boiling Point: 10.7±0.0 °C at 760 mmHg
Vapour Pressure: 1255.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.5±0.0 kJ/mol
Flash Point: -49.0±15.3 °C
Index of Refraction: 1.404
Molar Refractivity: 10.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.89
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.89
Polar Surface Area: 13 Å2
Polarizability: 4.3±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 44.3±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) = -0.05
 Log Kow (Exper. database match) = -0.30
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 12.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): -109.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.25E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -111.7 deg C
 BP (exp database): 10.6 deg C
 VP (exp database): 1.31E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.374e+005
 log Kow used: -0.30 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: SCHULTZE,HC (1965)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.2072e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: SCHULTZE,HC (1965)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E-004 atm-m3/mole
 Group Method: 5.23E-005 atm-m3/mole
 Exper Database: 1.48E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.856E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.30 (exp database)
 Log Kaw used: -2.218 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.918
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3792
 Biowin2 (Non-Linear Model) : 0.2599
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0931 (weeks )
 Biowin4 (Primary Survey Model) : 3.7744 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6220
 Biowin6 (MITI Non-Linear Model): 0.8348
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3388
 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): 1.75E+005 Pa (1.31E+003 mm Hg)
 Log Koa (Koawin est ): 1.918
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.72E-011 
 Octanol/air (Koa) model: 2.03E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.2E-010 
 Mackay model : 1.37E-009 
 Octanol/air (Koa) model: 1.63E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2803 E-12 cm3/molecule-sec
 Half-Life = 38.157 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.97E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.435
 Log Koc: 0.157 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 1.718E-002 L/mol-sec
 Ka Half-Life at pH 7: 12.785 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.30 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000148 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.303 hours
 Half-Life from Model Lake : 91.68 hours (3.82 days)

 Removal In Wastewater Treatment:
 Total removal: 8.60 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.65 percent
 Total to Air: 6.86 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 23.1 3.38e+003 1000 
 Water 43 360 1000 
 Soil 33.8 720 1000 
 Sediment 0.079 3.24e+003 0 
 Persistence Time: 254 hr




 

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