ChemSpider 2D Image | Octyl acrylate | C11H20O2

Octyl acrylate

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID16337

More details:






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

219-696-4 [EINECS]
2499-59-4 [RN]
2-Propenoic acid octyl ester
2-Propenoic acid, octyl ester [ACD/Index Name]
Acrylate d'octyle [French] [ACD/IUPAC Name]
acrylic acid octyl ester
Acrylic acid, octyl ester
Acrylic acid, octyl ester (8CI)
MFCD00048935 [MDL number]
N-OCTYL ACRYLATE
More...

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

EJN94319DN [DBID]
AI3-03827 [DBID]
ENT 3827 [DBID]
NSC 5177 [DBID]
NSC5177 [DBID]
UNII:EJN94319DN [DBID]
UNII-EJN94319DN [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1272 (estimated with error: 47) NIST Spectra mainlib_7792
      1273 (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: 2499594; 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: 2499594; 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
      1590 (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: 2499594; 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
      1595 (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: 2499594; 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):

      1295 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 10 min; Start time: 3 min; CAS no: 2499594; Active phase: MDN-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yoo, S.J.; Pace, G.V.; Khoo, B.K.; Lech, J.; Hartman, T.G., Mass spectrometry and gas chromatographic retention indices of selected UV/EB-Curable monomers and photoinitiators commonly used in food packaging print and coating formulations, RAD Tech. Report, , 2004, 60-68.) NIST Spectra nist ri
    • Retention Index (Linear):

      1295 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 10 min; Start time: 3 min; CAS no: 2499594; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yoo, S.J.; Pace, G.V.; Khoo, B.K.; Lech, J.; Hartman, T.G., Mass Spectrometry and Gas Chromatographic Retention Indices of Selected UV/EB-Curable Monomers and Photoinitiators Commonly Used in Food Packaging Print and Coating Formulations, Radtech Report, Radtech Report; Technical Paper, 2004, 8.) NIST Spectra nist ri
      1625 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 2499594; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) 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: 229.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 77.1±12.0 °C
Index of Refraction: 1.436
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1473.79
ACD/KOC (pH 5.5): 6450.06
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1473.79
ACD/KOC (pH 7.4): 6450.06
Polar Surface Area: 26 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 208.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0855  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  1.02E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.54
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-004  atm-m3/mole
   Group Method:   4.99E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -1.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2305  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8725
   Biowin6 (MITI Non-Linear Model):   0.9407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5720
 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):  13.6 Pa (0.102 mm Hg)
  Log Koa (Koawin est  ): 5.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-006 
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4245 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.608 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): 1.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.3
      Log Koc:  2.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.224E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.381  years  
  Kb Half-Life at pH 7:      23.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.507 (BCF = 32.17)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000499 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.978  hours
    Half-Life from Model Lake :      146.3  hours   (6.096 days)

 Removal In Wastewater Treatment:
    Total removal:              47.21  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    35.64  percent
    Total to Air:               11.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            12.2         1000       
   Water     16.7            360          1000       
   Soil      78.6            720          1000       
   Sediment  3.08            3.24e+003    0          
     Persistence Time: 433 hr




                    

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