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ChemSpider 2D Image | Methyl 14-methylhexadecanoate | C18H36O2

Methyl 14-methylhexadecanoate

  • Molecular FormulaC18H36O2
  • Average mass284.477 Da
  • Monoisotopic mass284.271515 Da
  • ChemSpider ID453717

More details:






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

14-Methyl hexadecanoic acid methyl ester
14-Méthylhexadécanoate de méthyle [French] [ACD/IUPAC Name]
Hexadecanoic acid, 14-methyl-, methyl ester [ACD/Index Name]
Methyl 14-methylhexadecanoate [ACD/IUPAC Name]
Methyl-14-methylhexadecanoat [German] [ACD/IUPAC Name]
[2490-49-5]
14-methyl Palmitic Acid methyl ester
14-methyl-hexadecanoic acid, methyl ester
2490-49-5 [RN]
Hexadecanoicacid, 14-methyl-, methyl ester
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1914 (estimated with error: 47) NIST Spectra mainlib_36246, replib_13682, replib_336344
      1985 (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: 2490495; 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: 2490495; 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
      1983 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 2490495; Active phase: SE-30; Carrier gas: He; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: Ubik, K.; Stransky, K.; Streibl, M., Mass Spectrometry and Gas Chromatography of Methyl Esters of Higher Aliphatic Branched Acids and Their .alpha.-Hydroxy Derivatives, Collect. Czech. Chem. Commun., 40, 1974, 2826-2837.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1985.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 2490495; 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
      1983.7 (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: 2490495; 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
      1982.8 (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: 2490495; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 326.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 153.2±8.8 °C
Index of Refraction: 1.442
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 157470.55
ACD/KOC (pH 5.5): 182697.28
ACD/LogD (pH 7.4): 7.14
ACD/BCF (pH 7.4): 157470.55
ACD/KOC (pH 7.4): 182697.28
Polar Surface Area: 26 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 329.5±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000212  (Modified Grain method)
    Subcooled liquid VP: 0.000399 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):  0.004287
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-002  atm-m3/mole
   Group Method:   2.50E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -0.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.9547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8025
   Biowin6 (MITI Non-Linear Model):   0.9090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9412
 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):  0.0532 Pa (0.000399 mm Hg)
  Log Koa (Koawin est  ): 7.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-005 
       Octanol/air (Koa) model:  2.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00203 
       Mackay model           :  0.00449 
       Octanol/air (Koa) model:  0.00183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5357 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.973E+004
      Log Koc:  4.473 

 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 = 2.397 (BCF = 249.7)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.025 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.761  hours
    Half-Life from Model Lake :      160.6  hours   (6.693 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.89  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.169           12.5         1000       
   Water     1.95            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.05e+003 hr




                    

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