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Search term: MF = 'C_{23}H_{42}O_{6}'
ChemSpider 2D Image | GLYCERYL DIACETATE 2-PALMITATE | C23H42O6

GLYCERYL DIACETATE 2-PALMITATE

  • Molecular FormulaC23H42O6
  • Average mass414.576 Da
  • Monoisotopic mass414.298126 Da
  • ChemSpider ID468020

More details:

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

1,3-Diacetoxy-2-propanyl palmitate [ACD/IUPAC Name]
1,3-Diacetoxy-2-propanylpalmitat [German] [ACD/IUPAC Name]
2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl palmitate
55268-69-4 [RN]
GLYCERYL DIACETATE 2-PALMITATE
Hexadecanoic acid, 2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl ester [ACD/Index Name]
Palmitate de 1,3-diacétoxy-2-propanyle [French] [ACD/IUPAC Name]
[2-acetoxy-1-(acetoxymethyl)ethyl] hexadecanoate
1,3-BIS(ACETYLOXY)PROPAN-2-YL HEXADECANOATE
1,3-diacetyloxypropan-2-yl hexadecanoate
More...

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

G6QR13IG05 [DBID]
UNII:G6QR13IG05 [DBID]
UNII-G6QR13IG05 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2745 (estimated with error: 47) NIST Spectra mainlib_17220

    • Retention Index (Normal Alkane):

      2763.3 (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: 5 K/min; Start T: 50 C; End T: 325 C; End time: 15 min; Start time: 1 min; CAS no: 55268694; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jimenez, J.J.; Bernal, J.L.; Aumente, S.; Toribio, L.; Bernal, J., Jr., Quality assurance of commercial beeswax. II. Gas chromatography-electron impact ionization mass spectormetry of alcohols and acids, J. Chromatogr. A, 1007, 2003, 101-116.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 456.9±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 190.6±19.6 °C
Index of Refraction: 1.456
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 7.59
ACD/BCF (pH 5.5): 345145.72
ACD/KOC (pH 5.5): 320387.31
ACD/LogD (pH 7.4): 7.59
ACD/BCF (pH 7.4): 345145.72
ACD/KOC (pH 7.4): 320387.31
Polar Surface Area: 79 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 419.0±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-007  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.001636
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-008  atm-m3/mole
   Group Method:   6.43E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.681E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -5.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1811
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0020  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2055  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2512
   Biowin6 (MITI Non-Linear Model):   0.9912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0452
 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):  0.000288 Pa (2.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.273 
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0854 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.654E+005
      Log Koc:  5.424 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.478E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.643  days   
  Kb Half-Life at pH 7:     146.433  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.983 (BCF = 962.5)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.854E+005  hours   (7725 days)
    Half-Life from Model Lake : 2.023E+006  hours   (8.428E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0598          9.48         1000       
   Water     3.45            360          1000       
   Soil      38.6            720          1000       
   Sediment  57.9            3.24e+003    0          
     Persistence Time: 1.52e+003 hr

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