ChemSpider 2D Image | Methyl 14-methylpentadecanoate | C17H34O2

Methyl 14-methylpentadecanoate

  • Molecular FormulaC17H34O2
  • Average mass270.451 Da
  • Monoisotopic mass270.255890 Da
  • ChemSpider ID19937

More details:

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

14-Méthylpentadécanoate de méthyle [French] [ACD/IUPAC Name]
5129-60-2 [RN]
Methyl 14-methylpentadecanoate [ACD/IUPAC Name]
Methyl-14-methylpentadecanoat [German] [ACD/IUPAC Name]
Pentadecanoic acid, 14-methyl-, methyl ester [ACD/Index Name]
[5129-60-2] [RN]
14-methyl Pentadecanoic Acid methyl ester
14-METHYLPENTADECANOIC ACID METHYL ESTER
14-methyl-pentadecanoic acid, methyl ester
Methyl isohexadecanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1814 (estimated with error: 47) NIST Spectra mainlib_158474, replib_35796
      1877 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 200 C; CAS no: 5129602; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb W (80-100 mesh); Data type: Kovats RI; Authors: Golovnya, R.V.; Kuzmenko, T.E., Thermodynamic evaluation of the interaction of fatty acid methyl esters with polar and non-polar stationary phases, based on their retention indices, Chromatographia, 10(9), 1977, 545-548., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 200 C; CAS no: 5129602; Active phase: SE-30; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Golovnya, R.V.; Uralets, V.P.; Kuzmenko, T.E., Characterization of fatty acid methyl esters by gas chromatography on siloxane liquid phases, J. Chromatogr., 121, 1976, 118-121.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1877.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 5129602; Active phase: SE-30; Data type: Normal alkane RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      1874.9 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (0.5 min) ^ 20 0C/min -> 150 0C ^ 2 0C/min -> 270 0C; CAS no: 5129602; Active phase: SP-2100; Carrier gas: H2; Data type: Normal alkane RI; Authors: Gillan, F.T., Analysis of Complex Fatty Acid Methyl Ester Mixtures on Non-polar Capillary GC Columns, J. Chromatogr. Sci., 21, 1983, 293-297.) NIST Spectra nist ri
      1870.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.50 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 190 C; End T: 290 C; CAS no: 5129602; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Vine, J., Analysis of Fatty Acid Methyl Esters by High-Resolution Gas Chromatography-Chemical Ionisation Mass Spectrometry, J. Chromatogr., 196, 1980, 415-424.) NIST Spectra nist ri
      1887 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; Start time: 5 min; CAS no: 5129602; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Bode, H.B.; Kroppenstedt, R.M.; Muller, R.; Schulz, S., Biosynthesis of iso-fatty acids in myxobacteria, Org. Biomol. Chem., 3, 2005, 2824-2831.) NIST Spectra nist ri
      1861 (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: 40 C; End T: 290 C; CAS no: 5129602; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: da Camara, C.A.G.; Shepherd, S.L.K.; Joaquim, D.R.G., Analise quimnica da cultura de tecidos do hibrido Clusia paralicola X Clusia weddelliana, Revista Brasileira de Farmacognosia, 12, 2002, 26-28.) NIST Spectra nist ri
      1881.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 150 C; End T: 250 C; CAS no: 5129602; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: David, F.; Gere, D.R.; Scanlan, F.; Sandra, P., Instrumentation and applications of fast high-resolution capillary gas chromatography, J. Chromatogr. A, 842, 1999, 309-319.) NIST Spectra nist ri

    • Retention Index (Linear):

      1884 (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: 50 C; End T: 290 C; CAS no: 5129602; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: da Silva, U.F.; Borba, E.L.; Semir, J.; Marsaioli, A.J., A simple solid injection device for the analyses of Bulbophyllum (Orchidaceae) volatiles, Phytochemistry, 50, 1999, 31-34.) NIST Spectra nist ri
      2166 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 5129602; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 101, 2007, 1272-1278.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 311.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 144.1±8.8 °C
Index of Refraction: 1.440
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.43
ACD/LogD (pH 5.5): 6.69
ACD/BCF (pH 5.5): 71595.32
ACD/KOC (pH 5.5): 103921.87
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 71595.32
ACD/KOC (pH 7.4): 103921.87
Polar Surface Area: 26 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 313.0±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00054  (Modified Grain method)
    Subcooled liquid VP: 0.000812 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):  0.01354
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-003  atm-m3/mole
   Group Method:   1.77E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -0.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7948
   Biowin6 (MITI Non-Linear Model):   0.9069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9152
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.108 Pa (0.000812 mm Hg)
  Log Koa (Koawin est  ): 7.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  9.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.001 
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.000767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8380 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.539E+004
      Log Koc:  4.187 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.070 (BCF = 1176)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.0177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.733  hours
    Half-Life from Model Lake :      156.8  hours   (6.533 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.40  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           13.6         1000       
   Water     2.05            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 2.95e+003 hr

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