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Search term: InChIKey=OZXCINYANGIBDB-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Methyl 3-hydroxydodecanoate | C13H26O3

Methyl 3-hydroxydodecanoate

  • Molecular FormulaC13H26O3
  • Average mass230.344 Da
  • Monoisotopic mass230.188202 Da
  • ChemSpider ID137196

More details:






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

3-Hydroxydodécanoate de méthyle [French] [ACD/IUPAC Name]
Dodecanoic acid, 3-hydroxy-, methyl ester [ACD/Index Name]
Methyl 3-hydroxydodecanoate [ACD/IUPAC Name]
Methyl-3-hydroxydodecanoat [German] [ACD/IUPAC Name]
[72864-23-4]
3-hydroxy Lauric Acid methyl ester
3-hydroxydodecanoic acid methyl ester
3-hydroxy-dodecanoic acid, methyl ester
3-Hydroxydodecanoic acid, methyl ester
72864-23-4 [RN]
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1643 (estimated with error: 89) NIST Spectra mainlib_153365
    • Retention Index (Normal Alkane):

      1651.7 (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: 72864234; 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
      1659.3 (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: 72864234; 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
    • Retention Index (Linear):

      1650 (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: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 72864234; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pitarokili, D.; Couladis, M.; Petsikos-Panayotarou, N.; Tzakou, O., Composition and antifungal activity on soil-borne pathogens of the essential oil of Salvia sclarea from Greece, J. Agric. Food Chem., 50, 2002, 6688-6691.) 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: 327.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.1±6.0 kJ/mol
Flash Point: 126.7±13.2 °C
Index of Refraction: 1.449
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1213.60
ACD/KOC (pH 5.5): 5612.83
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1213.60
ACD/KOC (pH 7.4): 5612.82
Polar Surface Area: 47 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 244.5±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-005  (Modified Grain method)
    Subcooled liquid VP: 7.87E-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):  62.02
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   7.05E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0792
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2886  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1429  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9266
   Biowin6 (MITI Non-Linear Model):   0.9581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7319
 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):  0.0105 Pa (7.87E-005 mm Hg)
  Log Koa (Koawin est  ): 9.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000286 
       Octanol/air (Koa) model:  0.00031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.0242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1938 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.71
      Log Koc:  1.891 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.184 (BCF = 152.9)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.261E+004  hours   (525.2 days)
    Half-Life from Model Lake : 1.376E+005  hours   (5735 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.897           11.6         1000       
   Water     22.9            208          1000       
   Soil      75.1            416          1000       
   Sediment  1.12            1.87e+003    0          
     Persistence Time: 348 hr




                    

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