ChemSpider 2D Image | Myristyl acetate | C16H32O2

Myristyl acetate

  • Molecular FormulaC16H32O2
  • Average mass256.424 Da
  • Monoisotopic mass256.240234 Da
  • ChemSpider ID12014

More details:






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

1-Tetradecanol acetate
1-Tetradecanol, acetate [ACD/Index Name]
211-344-8 [EINECS]
638-59-5 [RN]
Acétate de tétradécyle [French] [ACD/IUPAC Name]
Myristyl acetate
Tetradecyl acetate [ACD/IUPAC Name]
Tetradecyl-acetat [German] [ACD/IUPAC Name]
[638-59-5]
1-Tetradecanol, 1-acetate
More...

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

G9O55CT350 [DBID]
AI3-11586 [DBID]
UNII:G9O55CT350 [DBID]
UNII-G9O55CT350 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1779 (estimated with error: 47) NIST Spectra mainlib_351776, replib_141087, replib_36336
      1793 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 638595; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1795 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 638595; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1797 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 638595; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      1800 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 638595; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W AW DMCS (80-100 mesh); Data type: Kovats RI; Authors: Yamaoka, R.; Shiraishi, Y.; Ueno, T.; Kuwahara Y.; Fukami, H., Structure elucidation of koiganal I and II, the sex pheromones of the webbing clothes moth, using capillary GC/MS, Mass Spectroscopy, 33(3), 1985, 189-195.) NIST Spectra nist ri
      1780 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 638595; Active phase: OV-101; Substrate: Chromaton N-AW; Data type: Kovats RI; Authors: Berezkin, V.G.; Returnsky, V.N., Calculation of invariant retention indices for a series of aliphatic alcohols and acetates by consideration of adsorption at the interface, J. Chromatogr., 292, 1984, 9-17.) NIST Spectra nist ri
      1790.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 200 C; CAS no: 638595; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101, J. Chromatogr., 244, 1982, 142-147.) NIST Spectra nist ri
      1790 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 638595; Active phase: SE-30; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
      2094 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 638595; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      2100 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 638595; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      2103 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 638595; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      2106 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 220 C; CAS no: 638595; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXII. Capillary chromatography of C1-C18 monochlorinated n-alkyl acetates, J. Chromatogr., 356, 1986, 79-94.) NIST Spectra nist ri
      2062 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 638595; Active phase: Carbowax 20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1796 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 638595; Active phase: DB-1; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Ouattara, L.; Koudou, J.; Obame, L.C.E.; Karou, D.S.; Traore, A.; Bessiere, J.M., Chemical composition and antibacterial activity of Cochlospermum planchoni Hook. f. ex Planch essential oil from Burkina Faso, Pakistan J. Biol. Sci., 10(22), 2007, 4177-4179.) NIST Spectra nist ri
      1792 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 100 0C ^ 5 0C/min -> 230 0C (5 min); CAS no: 638595; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wakamura, S.; Hattori, M.; Igita, K.; Yasuda, K.; Tridjaka, Sex pheromone of Etiella behrii, a pod borer of soybean in Indonesia: identification and field attraction, Entomol. Exp. Appl., 91, 1999, 413-420.) NIST Spectra nist ri
      1807.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.31 mm; Column length: 40 m; Column type: Capillary; CAS no: 638595; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Koutek, B.; Hoskovec, M.; Vrkocova, P.; Feltl, L., Gas chromatographic determination of vapour pressures of pheromone-like compounds. IV. Acetates, a reinvestigation, J. Chromatogr. A, 759, 1997, 93-109.) NIST Spectra nist ri
      1807.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Capillary; Start T: 100 C; CAS no: 638595; Active phase: HP-1; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Koutek, B.; Hoskovec, M.; Konecny, K.; Vrkoc, J., Gas chromatographic determination of vapour pressures of pheromone-like acetates, J. Chromatogr., 626, 1992, 215-221.) NIST Spectra nist ri
      1801 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 20 K/min -> 140 0C ^ 2 K/min -> 220 0C; CAS no: 638595; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.12 um; Data type: Normal alkane RI; Authors: Cork, A.; Agyen-Sampong, M.; Fannah, S.J.; Beevor, P.S.; Hall, D.R., Sex pheromone of female African white rice stem border, Maliarpha separatella (lepidoptera: pyralidae) from Sierra Leone: identification and field testing, J. Chem. Ecol., 17(6), 1991, 1205-1219.) NIST Spectra nist ri
      1793 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 638595; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1811 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 638595; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      1812 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (5 min) ^ 3 0C/min -> 210 0C ^ 40 0C/min -> 240 0C (10 min); CAS no: 638595; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      1805 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 189 C; CAS no: 638595; Active phase: SE-52; Substrate: Gas Chrom S; Data type: Normal alkane RI; Authors: VandenHeuvel, W.J.A.; Gardiner, W.L.; Horning, E.C., Gas chromatographic behavior of long chain alcohols and their derivatives, J. Chromatogr., 19, 1965, 263-276.) NIST Spectra nist ri
      2098 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 100 0C ^ 5 0C/min -> 230 0C (5 min); CAS no: 638595; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wakamura, S.; Hattori, M.; Igita, K.; Yasuda, K.; Tridjaka, Sex pheromone of Etiella behrii, a pod borer of soybean in Indonesia: identification and field attraction, Entomol. Exp. Appl., 91, 1999, 413-420.) NIST Spectra nist ri
    • Retention Index (Linear):

      1806.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 638595; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1810 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>6C/min=>100C=>4C/min=>280C; CAS no: 638595; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136.) NIST Spectra nist ri
      1811 (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: 5 K/min; Start T: 100 C; End T: 275 C; End time: 3 min; Start time: 1 min; CAS no: 638595; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Marques, F.A.; McElfresh, J.S.; Millar, J.G., Kovats retention indexes of monounsaturated C12, C14, and C16 alcohols, acetates and aldehydes commonly found in lepidopteran pheromone blends, J. Braz. Chem. Soc., 11(6), 2000, 592-599.) NIST Spectra nist ri
      2087 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 240 C; Start time: 1 min; CAS no: 638595; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Marques, F.A.; McElfresh, J.S.; Millar, J.G., Kovats retention indexes of monounsaturated C12, C14, and C16 alcohols, acetates and aldehydes commonly found in lepidopteran pheromone blends, J. Braz. Chem. Soc., 11(6), 2000, 592-599.) 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: 300.1±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 133.6±7.5 °C
Index of Refraction: 1.439
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 7.18
ACD/BCF (pH 5.5): 169328.92
ACD/KOC (pH 5.5): 192443.05
ACD/LogD (pH 7.4): 7.18
ACD/BCF (pH 7.4): 169328.92
ACD/KOC (pH 7.4): 192443.05
Polar Surface Area: 26 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 296.1±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000594  (Modified Grain method)
    Subcooled liquid VP: 0.00109 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03693
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-003  atm-m3/mole
   Group Method:   9.96E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.427E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -0.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9081
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0710  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9758  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9362
   Biowin6 (MITI Non-Linear Model):   0.9605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8689
 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):  0.145 Pa (0.00109 mm Hg)
  Log Koa (Koawin est  ): 7.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  4.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000745 
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.000396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7399 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9500
      Log Koc:  3.978 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.568E-002  L/mol-sec
  Kb Half-Life at pH 8:     175.623  days   
  Kb Half-Life at pH 7:       4.808  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.003 (BCF = 1007)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.00996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.728  hours
    Half-Life from Model Lake :      153.1  hours   (6.38 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.88  percent
    Total to Air:                1.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.533           13.7         1000       
   Water     4.42            360          1000       
   Soil      31.2            720          1000       
   Sediment  63.8            3.24e+003    0          
     Persistence Time: 1.11e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement