ChemSpider 2D Image | Myristoleic acid | C14H26O2

Myristoleic acid

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID4444564
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-9-Tetradecenoic acid [ACD/IUPAC Name]
(9Z)-9-Tetradecensäure [German] [ACD/IUPAC Name]
(9Z)-Tetradec-9-enoic acid
(9Z)-Tetradecenoic acid
544-64-9 [RN]
9-Tetradecenoic acid, (9Z)- [ACD/Index Name]
9-Tetradecenoic acid, (Z)-
9Z-tetradecenoic acid
Acide (9Z)-9-tétradécénoïque [French] [ACD/IUPAC Name]
cis-δ(9)-tetradecenoic acid
More...

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

AIDS212981 [DBID]
AIDS-212981 [DBID]
C08322 [DBID]
CHEBI:27781 [DBID]
LMFA01030051 [DBID]
M3525_SIGMA [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1777 (estimated with error: 51) NIST Spectra mainlib_130844
    • Retention Index (Linear):

      1783 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 544649; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      2768 (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: 544649; 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: 338.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.0±6.0 kJ/mol
Flash Point: 206.5±14.4 °C
Index of Refraction: 1.465
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 513.12
ACD/KOC (pH 5.5): 1798.21
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 8.23
ACD/KOC (pH 7.4): 28.84
Polar Surface Area: 37 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 247.9±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  0.9431
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3128 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 :   1.44E-005  atm-m3/mole
   Group Method:   4.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -3.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8209
   Biowin2 (Non-Linear Model)     :   0.9073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3619  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1758  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7268
   Biowin6 (MITI Non-Linear Model):   0.8171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7384
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 9.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  0.000245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.0193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8736 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.4736 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.837 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.657 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1009
      Log Koc:  3.004 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        182  hours   (7.585 days)
    Half-Life from Model Lake :       2112  hours   (88 days)

 Removal In Wastewater Treatment:
    Total removal:              90.88  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.141           1.34         1000       
   Water     13.2            208          1000       
   Soil      44.6            416          1000       
   Sediment  42.1            1.87e+003    0          
     Persistence Time: 450 hr




                    

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