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ChemSpider 2D Image | 2418 | C5H8O2

2418

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID8490

More details:



Featured data source



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

140-88-5 [RN]
205-438-8 [EINECS]
2418
2-Propenoic acid ethyl ester
2-Propenoic acid, ethyl ester [ACD/Index Name]
4-02-00-01460 [Beilstein]
4-02-00-01460 (Beilstein Handbook Reference) [Beilstein]
Acrylate d'éthyle [French] [ACD/IUPAC Name]
Acrylic acid ethyl ester
Acrylic acid, ethyl ester
More...

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

71E6178C9T [DBID]
01750_FLUKA [DBID]
181889_ALDRICH [DBID]
76130_FLUKA [DBID]
AI3-15734 [DBID]
BRN 0773866 [DBID]
CCRIS 248 [DBID]
E9706_ALDRICH [DBID]
FEMA No. 2418 [DBID]
FEMA Number 2418 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with an acrid odor. NIOSH AT0700000
      colourless liquid OU Chemical Safety Data (No longer updated) More details
      Colourless mobile liquid; lachrymator/intense, harsh, fruity aroma Food and Agriculture Organization of the United Nations Ethyl prop-2-enoate
    • Stability:

      Stable, but may polymerize upon exposure to light. Highly flammable.Keep cool. Incompatible with oxidizing agents, peroxides and other polymerization initiators. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Ether; Ester; Pollutant; Food Toxin; Plant Toxin; Metabolite; Fragrance Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound Toxin, Toxin-Target Database T3D3216
      ORL-RAT LD50 800 mg kg-1, ORL-MUS LD50 1799 mg kg-1, IPN-RAT LD50 450 mg kg-1, SKN-RBT LD50 500 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20/21/22-36/37/38-43 Alfa Aesar A15493
      3 Alfa Aesar A15493
      9-16-33-36/37 Alfa Aesar A15493
      Danger Alfa Aesar A15493
      DANGER: FLAMMABLE, cancer risk, causes narcosis, irritation Alfa Aesar A15493
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A15493
      H225-H302-H312-H332-H315-H319-H317-H335 Alfa Aesar A15493
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15493
      Safety glasses, gloves, good ventilation. Remove sources of ignitionfrom the working area. OU Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AT0700000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH AT0700000
    • Symptoms:

      Irritation eyes, skin, respiratory system; [potential occupational carcinogen] NIOSH AT0700000
    • Target Organs:

      Eyes, skin, respiratory system Cancer Site [in animals: tumors of the forestomach] NIOSH AT0700000
    • Incompatibility:

      Oxidizers, peroxides, polymerizers, strong alkalis, moisture, chlorosulfonic acid [Note: Polymerizes readily unless an inhibitor such as hydroquinone is added.] NIOSH AT0700000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH AT0700000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL ?: TWA 25 ppm (100 mg/m 3 ) [skin] NIOSH AT0700000
  • Gas Chromatography
    • Retention Index (Kovats):

      676 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 100 C; CAS no: 140885; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Churacek, J.; Dufka, O., Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives, J. Chromatogr., 348, 1985, 141-149., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 140885; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra mainlib_290903, replib_107729, replib_228412, nist ri
      678 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 120 C; CAS no: 140885; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      681 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 80 C; CAS no: 140885; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      680 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 140885; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      684 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 140885; Active phase: SE-30; Carrier gas: He; Substrate: Celatom silanized (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters, J. Chromatogr., 111, 1975, 171-187.) NIST Spectra nist ri
      664 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 140885; Active phase: SE-30; Substrate: Celite 560 silanized; Data type: Kovats RI; Authors: Allen, I.D.; Haken, J.K., Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters, J. Chromatogr., 51, 1970, 415-422., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 140885; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 2. Unsaturated esters, J. Chromatogr., 43, 1969, 43-47.) NIST Spectra nist ri
      644 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 140885; 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
      648 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 140885; 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
      992 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 100 C; CAS no: 140885; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Churacek, J.; Dufka, O., Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives, J. Chromatogr., 348, 1985, 141-149.) NIST Spectra nist ri
      989 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 80 C; CAS no: 140885; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      993 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 120 C; CAS no: 140885; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      681 (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: 140885; 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: 140885; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      677.6 (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: 140885; 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
      675.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 140885; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 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
      682.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (10 min) ^ 5 0C/min -> 150 0C ^ 40 0C/min -> 250 0C (10 min); CAS no: 140885; Active phase: BP-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Raynor, M.W.; Waring, R.M.; Davies, I.L., The Analysis of Thermosetting Acrylic Polymers by Pyrolysis Capillary Gas Chromatography, J. Chromatogr. Sci., 25, 1987, 104-111.) NIST Spectra nist ri
      702 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 13.5 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 140885; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: de Souza, M.D.C.A.; Vasquez, P.; del Mastro, N.L.; Acree, T.E.; Lavin, E.H., Characterization and cachaca and rum aroma, J. Agric. Food Chem., 54, 2006, 485-488.) NIST Spectra nist ri
      648 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 140885; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) NIST Spectra nist ri
      980 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 140885; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1009.7 (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: 140885; 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
    • Retention Index (Linear):

      678 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 40 min; CAS no: 140885; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Wu, P.; Kuo, M.-C.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound aroma compounds in pineapple (Ananas comosus L. Merr.), J. Agric. Food Chem., 39(1), 1991, 170-172.) NIST Spectra nist ri
      683 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 140885; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) 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: 99.5±0.0 °C at 760 mmHg
Vapour Pressure: 38.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 15.6±0.0 °C
Index of Refraction: 1.402
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.83
ACD/KOC (pH 5.5): 137.65
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.83
ACD/KOC (pH 7.4): 137.65
Polar Surface Area: 26 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 109.6±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) =  1.22
    Log Kow (Exper. database match) =  1.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -71.2 deg C
    BP  (exp database):  99.4 deg C
    VP  (exp database):  3.86E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8717
       log Kow used: 1.32 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.5e+004 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13296 mg/L
    Wat Sol (Exper. database match) =  15000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-004  atm-m3/mole
   Group Method:   6.29E-005  atm-m3/mole
   Exper Database: 3.39E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.803E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (exp database)
  Log Kaw used:  -1.858  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8741
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8264
   Biowin6 (MITI Non-Linear Model):   0.9319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7338
 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):  5.15E+003 Pa (38.6 mm Hg)
  Log Koa (Koawin est  ): 3.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-010 
       Octanol/air (Koa) model:  3.7E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-008 
       Mackay model           :  4.66E-008 
       Octanol/air (Koa) model:  2.96E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8667 E-12 cm3/molecule-sec
      Half-Life =     0.984 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.812 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.85
      Log Koc:  1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.440E-002  L/mol-sec
  Kb Half-Life at pH 8:     328.762  days   
  Kb Half-Life at pH 7:       9.001  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.316 (BCF = 2.072)
       log Kow used: 1.32 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000339 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.749  hours
    Half-Life from Model Lake :      113.9  hours   (4.745 days)

 Removal In Wastewater Treatment:
    Total removal:              15.15  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:               13.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.75            12           1000       
   Water     49.2            360          1000       
   Soil      45              720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 174 hr




                    

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