ChemSpider 2D Image | (2S)-1-Hydroxy-3-(nonanoyloxy)-2-propanyl myristate | C26H50O5

(2S)-1-Hydroxy-3-(nonanoyloxy)-2-propanyl myristate

  • Molecular FormulaC26H50O5
  • Average mass442.672 Da
  • Monoisotopic mass442.365814 Da
  • ChemSpider ID393932

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1s)-2-Hydroxy-1-[(Nonanoyloxy)methyl]ethyl Myristate
(2S)-1-Hydroxy-3-(nonanoyloxy)-2-propanyl myristate [ACD/IUPAC Name]
(2S)-1-Hydroxy-3-(nonanoyloxy)-2-propanylmyristat [German] [ACD/IUPAC Name]
Myristate de (2S)-1-hydroxy-3-(nonanoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
Tetradecanoic acid, (1S)-2-hydroxy-1-[[(1-oxononyl)oxy]methyl]ethyl ester [ACD/Index Name]
1EM
DGA
DIACYL GLYCEROL

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

Density: 1.0±0.1 g/cm3
Boiling Point: 519.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 155.6±14.4 °C
Index of Refraction: 1.464
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 1
ACD/LogP: 9.56
ACD/LogD (pH 5.5): 9.71
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4541715.00
ACD/LogD (pH 7.4): 9.71
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4541715.00
Polar Surface Area: 73 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 462.6±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) =  8.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 9.97E-010 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):  0.0002039
       log Kow used: 8.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-009  atm-m3/mole
   Group Method:   1.12E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.314E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.69  (KowWin est)
  Log Kaw used:  -6.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2607
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2580  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3346  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2316
   Biowin6 (MITI Non-Linear Model):   0.9901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8979
 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):  1.33E-007 Pa (9.97E-010 mm Hg)
  Log Koa (Koawin est  ): 15.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.6 
       Octanol/air (Koa) model:  502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2352 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.413E+004
      Log Koc:  4.533 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.345E-002  L/mol-sec
  Kb Half-Life at pH 8:      96.126  days   
  Kb Half-Life at pH 7:       2.632  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.997 (BCF = 9.926)
       log Kow used: 8.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   1.1E+006  hours   (4.583E+004 days)
    Half-Life from Model Lake :   1.2E+007  hours   (5E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.335           7.29         1000       
   Water     5.41            208          1000       
   Soil      33.5            416          1000       
   Sediment  60.8            1.87e+003    0          
     Persistence Time: 724 hr

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