ChemSpider 2D Image | MFCD00083376 | C15H30O3

MFCD00083376

  • Molecular FormulaC15H30O3
  • Average mass258.397 Da
  • Monoisotopic mass258.219482 Da
  • ChemSpider ID528412

More details:

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

2-hydroxy Myristic Acid methyl ester
2-Hydroxytétradécanoate de méthyle [French] [ACD/IUPAC Name]
56009-40-6 [RN]
DL-α-Hydroxymyristic acid methyl ester
Methyl 2-hydroxytetradecanoate [ACD/IUPAC Name]
Methyl-2-hydroxytetradecanoat [German] [ACD/IUPAC Name]
MFCD00083376
Tetradecanoic acid, 2-hydroxy-, methyl ester [ACD/Index Name]
[56009-40-6] [RN]
2-hydroxy-tetradecanoic acid, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H6896_SIGMA [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1842 (estimated with error: 89) NIST Spectra mainlib_153355, replib_98739, replib_336370, replib_24644

    • Retention Index (Normal Alkane):

      1833.3 (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: 56009406; 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: 304.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.1±6.0 kJ/mol
Flash Point: 133.1±7.0 °C
Index of Refraction: 1.452
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10130.76
ACD/KOC (pH 5.5): 25634.67
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10130.74
ACD/KOC (pH 7.4): 25634.62
Polar Surface Area: 47 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 277.5±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-006  (Modified Grain method)
    Subcooled liquid VP: 1.41E-005 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):  6.301
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -1.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0659
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2266  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1024  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9420
   Biowin6 (MITI Non-Linear Model):   0.9601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7839
 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):  0.00188 Pa (1.41E-005 mm Hg)
  Log Koa (Koawin est  ): 6.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  3.94E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0545 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  3.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3932 E-12 cm3/molecule-sec
      Half-Life =     0.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269.9
      Log Koc:  2.431 

 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 = 1.941 (BCF = 87.21)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00082 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.788  hours
    Half-Life from Model Lake :      165.2  hours   (6.883 days)

 Removal In Wastewater Treatment:
    Total removal:              71.93  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    62.99  percent
    Total to Air:                8.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            14           1000       
   Water     14.3            360          1000       
   Soil      75              720          1000       
   Sediment  9.1             3.24e+003    0          
     Persistence Time: 475 hr

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