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ChemSpider 2D Image | 14-Methylpentadecanoic acid | C16H32O2

14-Methylpentadecanoic acid

  • Molecular FormulaC16H32O2
  • Average mass256.424 Da
  • Monoisotopic mass256.240234 Da
  • ChemSpider ID33331

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14-Methylpentadecanoic acid [ACD/IUPAC Name]
14-Methylpentadecansäure [German] [ACD/IUPAC Name]
251-256-7 [EINECS]
Acide 14-méthylpentadécanoïque [French] [ACD/IUPAC Name]
Pentadecanoic acid, 14-methyl- [ACD/Index Name]
[32844-67-0]
[4669-02-7]
07/02/4669
14-methyl pentadecylic acid
14-methy-pentadecanoic acid
More...

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

LMFA01020010 [DBID]
M6781_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 14. It is a biomarker for rheumatoid arthritis. ChEBI CHEBI:84890
  • Gas Chromatography
    • Retention Index (Linear):

      2861 (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; End time: 60 min; CAS no: 4669027; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988.) 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: 371.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.9±6.0 kJ/mol
Flash Point: 207.1±7.4 °C
Index of Refraction: 1.453
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 4053.24
ACD/KOC (pH 5.5): 7902.90
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 65.02
ACD/KOC (pH 7.4): 126.78
Polar Surface Area: 37 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 287.6±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000119 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):  0.07083
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16737 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-005  atm-m3/mole
   Group Method:   4.45E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.575E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -2.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6982
   Biowin2 (Non-Linear Model)     :   0.5026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9971  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6736
   Biowin6 (MITI Non-Linear Model):   0.7942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0097
 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):  0.0159 Pa (0.000119 mm Hg)
  Log Koa (Koawin est  ): 9.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  0.00161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00678 
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6459 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2876
      Log Koc:  3.459 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       22.7  hours
    Half-Life from Model Lake :      381.9  hours   (15.91 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.445           13.1         1000       
   Water     4.32            360          1000       
   Soil      29.3            720          1000       
   Sediment  65.9            3.24e+003    0          
     Persistence Time: 1.19e+003 hr




                    

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