ChemSpider 2D Image | Hexyl methacrylate | C10H18O2

Hexyl methacrylate

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID8538

More details:






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

142-09-6 [RN]
2-Propenoic acid, 2-methyl-, hexyl ester [ACD/Index Name]
Hexyl 2-methyl-2-propenoate
hexyl 2-methylacrylate
hexyl 2-methylprop-2-enoate
Hexyl methacrylate [ACD/IUPAC Name]
Hexylmethacrylat [German] [ACD/IUPAC Name]
Méthacrylate d'hexyle [French] [ACD/IUPAC Name]
Methacrylic acid n-hexyl ester
Methacrylic acid, hexyl ester
More...

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

182125_ALDRICH [DBID]
462373_ALDRICH [DBID]
AI3-25419 [DBID]
CCRIS 4824 [DBID]
ENT 25419 [DBID]
HSDB 5418 [DBID]
NCGC00091065-01 [DBID]
NSC 24169 [DBID]
NSC24169 [DBID]
ZINC01608920 [DBID]
  • 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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