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ChemSpider 2D Image | Methyl 12-methyltridecanoate | C15H30O2

Methyl 12-methyltridecanoate

  • Molecular FormulaC15H30O2
  • Average mass242.398 Da
  • Monoisotopic mass242.224579 Da
  • ChemSpider ID19936

More details:






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

12-Méthyltridécanoate de méthyle [French] [ACD/IUPAC Name]
5129-58-8 [RN]
METHYL 12-METHYL TRIDECANOATE
Methyl 12-methyltridecanoate [ACD/IUPAC Name]
Methyl-12-methyltridecanoat [German] [ACD/IUPAC Name]
Tridecanoic acid, 12-methyl-, methyl ester [ACD/Index Name]
[5129-58-8]
12-methyl Tridecanoic Acid methyl ester
12-METHYLTRIDECANOIC ACID METHYL ESTER
12-methyl-tridecanoic acid, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B508508OUJ [DBID]
M7406_SIGMA [DBID]
UNII:B508508OUJ [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1615 (estimated with error: 47) NIST Spectra mainlib_352207, replib_336469, replib_35794
      1678 (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: 5129588; 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: 5129588; 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):

      1672.8 (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: 5129588; 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
      1671.6 (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: 5129588; 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
      1689 (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: 5129588; 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
    • Retention Index (Linear):

      1682.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 5129588; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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: 281.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 125.0±8.3 °C
Index of Refraction: 1.436
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10617.99
ACD/KOC (pH 5.5): 26511.26
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10617.99
ACD/KOC (pH 7.4): 26511.26
Polar Surface Area: 26 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 280.0±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00381  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.134
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-003  atm-m3/mole
   Group Method:   8.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.069E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -0.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8063
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8037  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7794
   Biowin6 (MITI Non-Linear Model):   0.9027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8633
 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):  0.508 Pa (0.00381 mm Hg)
  Log Koa (Koawin est  ): 6.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-006 
       Octanol/air (Koa) model:  1.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000213 
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0119 E-12 cm3/molecule-sec
      Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4523
      Log Koc:  3.655 

 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 = 2.568 (BCF = 370.2)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.00888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.691  hours
    Half-Life from Model Lake :        149  hours   (6.208 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    88.90  percent
    Total to Air:                3.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.833           16           1000       
   Water     5.92            360          1000       
   Soil      38.5            720          1000       
   Sediment  54.7            3.24e+003    0          
     Persistence Time: 897 hr




                    

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