ChemSpider 2D Image | Glycol myristate | C16H32O3

Glycol myristate

  • Molecular FormulaC16H32O3
  • Average mass272.423 Da
  • Monoisotopic mass272.235138 Da
  • ChemSpider ID80872

More details:

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

22122-18-5 [RN]
244-792-8 [EINECS]
2-Hydroxyethyl myristate [ACD/IUPAC Name]
2-Hydroxyethyl tetradecanoate
2-Hydroxyethylmyristat [German] [ACD/IUPAC Name]
Ethylene glycol monomyristate
Glycol myristate
Myristate de 2-hydroxyéthyle [French] [ACD/IUPAC Name]
Myristic acid, 2-hydroxyethyl ester
Tetradecanoic acid, 2-hydroxyethyl ester [ACD/Index Name]
More...

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

AI3-03494 [DBID]
NSC406548 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2022 (estimated with error: 89) NIST Spectra mainlib_36134

    • Retention Index (Normal Alkane):

      2011 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 22122185; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) 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: 382.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.9±6.0 kJ/mol
Flash Point: 146.8±13.2 °C
Index of Refraction: 1.454
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18499.66
ACD/KOC (pH 5.5): 39447.79
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18499.66
ACD/KOC (pH 7.4): 39447.79
Polar Surface Area: 47 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 293.6±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-007  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  1.73
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-007  atm-m3/mole
   Group Method:   1.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -4.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0592
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1957  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0822  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0988
   Biowin6 (MITI Non-Linear Model):   0.9844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1073
 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):  0.00042 Pa (3.15E-006 mm Hg)
  Log Koa (Koawin est  ): 10.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00714 
       Octanol/air (Koa) model:  0.00459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  0.269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8017 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  555.3
      Log Koc:  2.744 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.375 (BCF = 237.3)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8479  hours   (353.3 days)
    Half-Life from Model Lake : 9.263E+004  hours   (3860 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.48            11.8         1000       
   Water     13.5            360          1000       
   Soil      57.6            720          1000       
   Sediment  28.4            3.24e+003    0          
     Persistence Time: 742 hr

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