ChemSpider 2D Image | Methyl 2-hydroxyhexadecanoate | C17H34O3

Methyl 2-hydroxyhexadecanoate

  • Molecular FormulaC17H34O3
  • Average mass286.450 Da
  • Monoisotopic mass286.250793 Da
  • ChemSpider ID473324

More details:

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

16742-51-1 [RN]
2-hydroxy Palmitic Acid methyl ester
2-Hydroxyhexadécanoate de méthyle [French] [ACD/IUPAC Name]
Hexadecanoic acid, 2-hydroxy-, methyl ester [ACD/Index Name]
Methyl 2-hydroxyhexadecanoate [ACD/IUPAC Name]
Methyl-2-hydroxyhexadecanoat [German] [ACD/IUPAC Name]
[16742-51-1] [RN]
2-Hydroxyhexadecanoic acid methyl ester
2-hydroxy-hexadecanoic acid, methyl ester
2-Hydroxyl-hexadecylcarboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H7146_SIGMA [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2041 (estimated with error: 89) NIST Spectra mainlib_158478, replib_13785, replib_98740

    • Retention Index (Normal Alkane):

      2048 (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: 16742511; 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
      2040.8 (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: 16742511; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 330.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.3±6.0 kJ/mol
Flash Point: 147.1±7.0 °C
Index of Refraction: 1.454
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 43150.61
ACD/KOC (pH 5.5): 72327.98
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 43150.51
ACD/KOC (pH 7.4): 72327.82
Polar Surface Area: 47 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 310.5±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-007  (Modified Grain method)
    Subcooled liquid VP: 2.98E-006 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):  0.6326
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.635E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -1.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0525
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1647  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9574
   Biowin6 (MITI Non-Linear Model):   0.9619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8358
 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):  0.000397 Pa (2.98E-006 mm Hg)
  Log Koa (Koawin est  ): 6.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00755 
       Octanol/air (Koa) model:  2.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2193 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  918
      Log Koc:  2.963 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.715E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.037  days   
  Kb Half-Life at pH 7:     140.373  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.697 (BCF = 497.6)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00144 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.415  hours
    Half-Life from Model Lake :      168.3  hours   (7.011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.88  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    88.06  percent
    Total to Air:                2.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.796           12.1         1000       
   Water     8.27            360          1000       
   Soil      52.6            720          1000       
   Sediment  38.4            3.24e+003    0          
     Persistence Time: 728 hr

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