ChemSpider 2D Image | Ethoxyethene | C4H8O

Ethoxyethene

  • Molecular FormulaC4H8O
  • Average mass72.106 Da
  • Monoisotopic mass72.057518 Da
  • ChemSpider ID7732

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1-Ethoxyethene
203-718-4 [EINECS]
Ethene, ethoxy- [ACD/Index Name]
ethenyl ethyl ether
Ether, vinyl ethyl
Ethoxyethen [German] [ACD/IUPAC Name]
Ethoxyethene [ACD/IUPAC Name]
Éthoxyéthène [French] [ACD/IUPAC Name]
Ethoxyethylene
Ethyl ethenyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

182656_ALDRICH [DBID]
422177_ALDRICH [DBID]
AI3-24226 [DBID]
BRN 0605351 [DBID]
NSC 8405 [DBID]
NSC8405 [DBID]
UN1302 [DBID]
ZINC01586657 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with an ether-like odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Incompatible with strong oxidizing agents.May form peroxides in storage - check for their formation before use. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 8160 mg kg-1, SKN-RBT LD50 > 20000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      12-36/37-66-67 Alfa Aesar A15691
      3 Alfa Aesar A15691
      3/7-9-16-26-29-33 Alfa Aesar A15691
      Danger Alfa Aesar A15691
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15691
      H224-H319-H335-H336-EUH066 Alfa Aesar A15691
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15691
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      485 (estimated with error: 68) NIST Spectra mainlib_293, replib_19136, replib_19137
      499 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 109922; Active phase: SE-30; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
      475 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 6 m; Column type: Packed; Start T: 50 C; CAS no: 109922; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W-AM; Data type: Kovats RI; Authors: Becerra, M.R.; Sanchez, E.F.; Dominguez, J.A.G.; Munoz, J.G.; Molera, M.J., The use of gaseous and liquid n-paraffins in GC identification of oxidation products of acetondimethyl acetal, J. Chromatogr. Sci., 20, 1982, 363-366., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 109922; 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
      477 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 109922; 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
      484 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 109922; Active phase: Apiezon M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G., Gas chromatographic characterization of sulfur-containing compounds. 4. The effect of unsaturated radicals on the retention indices of the vinyl, allyl, and propargyl alkyl sulfides, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2266-2270, In original 2539-2543.) NIST Spectra nist ri
      677 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 109922; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      503.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 109922; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      495 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 109922; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., New Application of the Retention Index Concept in Gas and High Performance Liquid Chromatography, Fresenius' J. Anal. Chem., 365, 1999, 305-309, In original 305-309., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 109922; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) NIST Spectra nist ri
      656.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 109922; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 32.5±9.0 °C at 760 mmHg
Vapour Pressure: 581.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.6±3.0 kJ/mol
Flash Point: -45.6±0.0 °C
Index of Refraction: 1.376
Molar Refractivity: 22.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 80.04
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.20
ACD/KOC (pH 7.4): 80.04
Polar Surface Area: 9 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 18.8±3.0 dyne/cm
Molar Volume: 96.0±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) =  0.91
    Log Kow (Exper. database match) =  1.04
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  45.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -102.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  522  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -115.8 deg C
    BP  (exp database):  35.5 deg C
    VP  (exp database):  5.11E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.741e+004
       log Kow used: 1.04 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47866 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-003  atm-m3/mole
   Group Method:   5.60E-003  atm-m3/mole
   Exper Database: 5.39E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.845E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (exp database)
  Log Kaw used:  -0.657  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.697
      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)    :   0.5675
   Biowin6 (MITI Non-Linear Model):   0.7050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3047
 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):  6.81E+004 Pa (511 mm Hg)
  Log Koa (Koawin est  ): 1.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-011 
       Octanol/air (Koa) model:  1.22E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-009 
       Mackay model           :  3.52E-009 
       Octanol/air (Koa) model:  9.77E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3634 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.180 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 2.56E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395
      Log Koc:  0.643 

 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 = 0.101 (BCF = 1.261)
       log Kow used: 1.04 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00539 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9588  hours   (57.53 min)
    Half-Life from Model Lake :      81.66  hours   (3.403 days)

 Removal In Wastewater Treatment:
    Total removal:              68.24  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.76  percent
    Total to Air:               67.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22            1.39         1000       
   Water     88.4            360          1000       
   Soil      9.25            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 71.7 hr




                    

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