Ethyl methacrylate C6H10O2 structure – Flashcards

Flashcard maker : Joan Grant

Molecular Formula C6H10O2
Average mass 114.142 Da
Density 0.9±0.1 g/cm3
Boiling Point 120.5±9.0 °C at 760 mmHg
Flash Point 15.6±0.0 °C
Molar Refractivity 31.2±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 24.7±3.0 dyne/cm
Molar Volume 126.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -60 °C Alfa Aesar
      -75 °C Oxford University Chemical Safety Data (No longer updated) More details
      -75 °C Jean-Claude Bradley Open Melting Point Dataset 15805, 20785
      -60 °C Jean-Claude Bradley Open Melting Point Dataset 7189
      -60 °C Alfa Aesar A17518
    • Experimental Boiling Point:

      118-119 °C Alfa Aesar
      117 °C Oxford University Chemical Safety Data (No longer updated) More details
      118-119 °C Alfa Aesar A17518
    • Experimental LogP:

      1.877 Vitas-M STL146507
    • Experimental Flash Point:

      18 °C Alfa Aesar
      15 °C Oxford University Chemical Safety Data (No longer updated) More details
      18 °C Alfa Aesar
      18 °F (-7.7778 °C)
      Alfa Aesar A17518
      20 °C LabNetwork LN00160074
    • Experimental Gravity:

      20 g/mL Merck Millipore 1917
      20 g/l Merck Millipore 1917, 800579
      0.917 g/mL Alfa Aesar A17518
    • Experimental Refraction Index:

      1.413 Alfa Aesar A17518
  • Miscellaneous
    • Appearance:

      colourless liquid with an unpleasant odour Oxford University Chemical Safety Data (No longer updated) More details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

      Polymerizes in the presence of light or heat.Incompatible with peroxides, oxidizing agents, bases, acids,reducing agents, halogens and amines. Flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 14800 mg kg-1, IPR-RAT LD50 1223 mg kg-1, ORL-MUS LD50 7836 mg kg-1, IPR-MUS LD50 1360 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-36/37/38-43 Alfa Aesar A17518
      3 Alfa Aesar A17518
      9-16-29-33 Alfa Aesar A17518
      Danger Alfa Aesar A17518
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A17518
      H225-H315-H319-H317-H335 Alfa Aesar A17518
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A17518
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      752 (estimated with error: 47) NIST Spectra mainlib_228310, replib_107441, replib_160911, replib_291381
      768 (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: 97632; 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
      773 (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: 97632; 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
      770 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 97632; 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
      756 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 97632; 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: 97632; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 97632; Active phase: OV-1; Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. Part V. Retention of aliphatic esters on non-polar, donar and acceptor stationary phases, J. Chromatogr., 60, 1971, 33-44.) NIST Spectra nist ri
      1043 (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: 97632; 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
      1046 (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: 97632; 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):

      770.7 (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: 97632; 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
      775 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 97632; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E., Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.), J. Agric. Food Chem., 46(6), 1998, 2282-2286.) NIST Spectra nist ri
      758.2 (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: 97632; 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
    • Retention Index (Linear):

      773 (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: 97632; 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
      814 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 97632; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) 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: 120.5±9.0 °C at 760 mmHg
Vapour Pressure: 15.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 15.6±0.0 °C
Index of Refraction: 1.410
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.44
ACD/KOC (pH 5.5): 246.84
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.44
ACD/KOC (pH 7.4): 246.84
Polar Surface Area: 26 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 126.0±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) = 1.77
 Log Kow (Exper. database match) = 1.94
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 117.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): -67.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 17.9 (Mean VP of Antoine & Grain methods)
 BP (exp database): 117 deg C
 VP (exp database): 2.06E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2321
 log Kow used: 1.94 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5400 mg/L (25 deg C)
 Exper. Ref: ULLMANN A21:159

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7234.1 mg/L
 Wat Sol (Exper. database match) = 5400.00
 Exper. Ref: ULLMANN A21:159

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.92E-004 atm-m3/mole
 Group Method: 3.97E-004 atm-m3/mole
 Exper Database: 5.73E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.158E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.94 (exp database)
 Log Kaw used: -1.630 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.570
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8674
 Biowin2 (Non-Linear Model) : 0.9958
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0871 (weeks )
 Biowin4 (Primary Survey Model) : 3.9120 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7789
 Biowin6 (MITI Non-Linear Model): 0.9004
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7277
 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): 2.75E+003 Pa (20.6 mm Hg)
 Log Koa (Koawin est ): 3.570
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.09E-009 
 Octanol/air (Koa) model: 9.12E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.95E-008 
 Mackay model : 8.74E-008 
 Octanol/air (Koa) model: 7.3E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.7877 E-12 cm3/molecule-sec
 Half-Life = 0.541 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.486 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 6.34E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 18.7
 Log Koc: 1.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.214E-003 L/mol-sec
 Kb Half-Life at pH 8: 6.834 years 
 Kb Half-Life at pH 7: 68.343 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.794 (BCF = 6.22)
 log Kow used: 1.94 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000573 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.182 hours
 Half-Life from Model Lake : 113.4 hours (4.725 days)

 Removal In Wastewater Treatment:
 Total removal: 21.74 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 19.90 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.93 8.44 1000 
 Water 40.8 360 1000 
 Soil 55.2 720 1000 
 Sediment 0.135 3.24e+003 0 
 Persistence Time: 187 hr




 

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