Hexyl methacrylate C10H18O2 structure

C10H18O2 structure
Molecular Formula C10H18O2
Average mass 170.249 Da
Density 0.9±0.1 g/cm3
Boiling Point 162.0±0.0 °C at 760 mmHg
Flash Point 72.1±7.0 °C
Molar Refractivity 49.7±0.3 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 27.6±3.0 dyne/cm
Molar Volume 192.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-28 Alfa Aesar L11569
      36/37/38 Alfa Aesar L11569
      CORROSIVE Alfa Aesar L11569
      H315-H319-H335 Alfa Aesar L11569
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L11569
      Warning Alfa Aesar L11569
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L11569
  • Gas Chromatography
    • Retention Index (Kovats):

      1150 (estimated with error: 47) NIST Spectra mainlib_341329, replib_6633, replib_229260
      1158 (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: 170 C; CAS no: 142096; 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., 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: 200 C; CAS no: 142096; 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
      1161 (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: 142096; 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
      1164 (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: 142096; 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
      1165 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 142096; 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: 142096; 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 length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 142096; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Srisukh, D., Gas chromatography of homologous esters. XV. Molecular retention indices of aliphatic esters, J. Chromatogr., 219, 1981, 45-52., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 142096; 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
      1144 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 142096; 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
      1409 (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: 142096; 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
      1424 (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: 142096; 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
      1435 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 170 C; CAS no: 142096; 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
      1439 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 200 C; CAS no: 142096; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 162.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 72.1±7.0 °C
Index of Refraction: 1.431
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 542.57
ACD/KOC (pH 5.5): 3154.46
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 542.57
ACD/KOC (pH 7.4): 3154.46
Polar Surface Area: 26 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 192.0±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) = 3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 203.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): -19.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.297 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 39.97
 log Kow used: 3.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 76.726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.97E-004 atm-m3/mole
 Group Method: 1.58E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.665E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.73 (KowWin est)
 Log Kaw used: -1.612 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.342
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9491
 Biowin2 (Non-Linear Model) : 0.9985
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2615 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1001 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8097
 Biowin6 (MITI Non-Linear Model): 0.9089
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5140
 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): 36.3 Pa (0.272 mm Hg)
 Log Koa (Koawin est ): 5.342
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.27E-008 
 Octanol/air (Koa) model: 5.4E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.99E-006 
 Mackay model : 6.62E-006 
 Octanol/air (Koa) model: 4.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.5194 E-12 cm3/molecule-sec
 Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.030 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): 4.8E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 216.3
 Log Koc: 2.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.727E-003 L/mol-sec
 Kb Half-Life at pH 8: 8.054 years 
 Kb Half-Life at pH 7: 80.536 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.173 (BCF = 148.8)
 log Kow used: 3.73 (estimated)

 Volatilization from Water:
 Henry LC: 0.00158 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.815 hours
 Half-Life from Model Lake : 129.2 hours (5.384 days)

 Removal In Wastewater Treatment:
 Total removal: 48.67 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 16.03 percent
 Total to Air: 32.47 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.78 7.1 1000 
 Water 21.1 208 1000 
 Soil 76.2 416 1000 
 Sediment 0.989 1.87e+003 0 
 Persistence Time: 244 hr




 

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