ChemSpider 2D Image | Glyceryl 2-myristate | C17H34O4

Glyceryl 2-myristate

  • Molecular FormulaC17H34O4
  • Average mass302.449 Da
  • Monoisotopic mass302.245697 Da
  • ChemSpider ID121585

More details:

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

1,3-Dihydroxy-2-propanyl myristate [ACD/IUPAC Name]
1,3-Dihydroxy-2-propanylmyristat [German] [ACD/IUPAC Name]
1,3-Dihydroxypropan-2-yl myristate
2-Hydroxy-1-(hydroxymethyl)ethyl tetradecanoate
3443-83-2 [RN]
Glycerol, monomyristate
Glyceryl 2-myristate
Myristate de 1,3-dihydroxy-2-propanyle [French] [ACD/IUPAC Name]
Tetradecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester [ACD/Index Name]
[2-hydroxy-1-(hydroxymethyl)ethyl] tetradecanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FBE120461I [DBID]
UNII:FBE120461I [DBID]
UNII-FBE120461I [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 434.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±6.0 kJ/mol
Flash Point: 145.7±16.7 °C
Index of Refraction: 1.468
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8201.29
ACD/KOC (pH 5.5): 22036.74
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8201.29
ACD/KOC (pH 7.4): 22036.71
Polar Surface Area: 67 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 308.0±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-009  (Modified Grain method)
    Subcooled liquid VP: 5.23E-008 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):  1.265
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-008  atm-m3/mole
   Group Method:   3.08E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -6.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2036
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2893  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1199
   Biowin6 (MITI Non-Linear Model):   0.9849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0742
 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):  6.97E-006 Pa (5.23E-008 mm Hg)
  Log Koa (Koawin est  ): 10.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.0216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8205 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.56
      Log Koc:  1.721 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.882 (BCF = 76.19)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.212E+004  hours   (3422 days)
    Half-Life from Model Lake :  8.96E+005  hours   (3.733E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.729           8.91         1000       
   Water     21.4            208          1000       
   Soil      70.8            416          1000       
   Sediment  7.11            1.87e+003    0          
     Persistence Time: 361 hr

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