ChemSpider 2D Image | MFCD00058513 | C19H38O4

MFCD00058513

  • Molecular FormulaC19H38O4
  • Average mass330.503 Da
  • Monoisotopic mass330.277008 Da
  • ChemSpider ID110006

More details:

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

1,3-Dihydroxy-2-propanyl palmitate [ACD/IUPAC Name]
1,3-Dihydroxy-2-propanylpalmitat [German] [ACD/IUPAC Name]
1,3-dihydroxypropan-2-yl hexadecanoate
1,3-Dihydroxypropan-2-yl palmitate
247-887-2 [EINECS]
26657-96-5 [RN]
2-hexadecanoylglycerol
2-Monohexadecanoylglycerol
2-Monopalmitin
2-Monopalmitoylglycerol
More...

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

1796692 [DBID]
21I29V2935 [DBID]
AI3-03500 [DBID]
LMGL01010009 [DBID]
nchembio.86-comp12 [DBID]
UNII:21I29V2935 [DBID]
UNII-21I29V2935 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A 2-monoglyceride where the acyl group is hexadecanoyl (palmitoyl). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75455, CHEBI:75455

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2206
      Cannabinoid Receptors Tocris Bioscience 2206
      Endogenous fatty acid glycerol ester that enhances activity of 2-arachidonylglycerol (Cat. No. 1298). Does not bind to CB1 or CB2 cannabinoid receptors, but potentiates the apparent binding of 2-AG an d increases its ability to inhibit adenylyl cyclase. Enhances in vivo cannabinoid effects of 2-AG following combined administration with 2-linoleoylglycerol. Tocris Bioscience 2206
      Endogenous fatty acid glycerol ester that enhances activity of 2-arachidonylglycerol (Cat. No. 1298). Does not bind to CB1 or CB2 cannabinoid receptors, but potentiates the apparent binding of 2-AG and increases its ability to inhibit adenylyl cyclase. Enhances in vivo cannabinoid effects of 2-AG following combined administration with 2-linoleoylglycerol. Tocris Bioscience 2206
      Endogenous lipid; enhances activity of 2-arachidonylglycerol (Cat. No. 1298) Tocris Bioscience 2206
      Other Cannabinoids Tocris Bioscience 2206
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 460.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.2±6.0 kJ/mol
Flash Point: 150.8±16.7 °C
Index of Refraction: 1.468
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26935.23
ACD/KOC (pH 5.5): 51618.88
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26935.20
ACD/KOC (pH 7.4): 51618.83
Polar Surface Area: 67 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 341.0±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.1252
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-008  atm-m3/mole
   Group Method:   6.14E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -6.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1903
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2273  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1353
   Biowin6 (MITI Non-Linear Model):   0.9857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1262
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 11.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6466 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.8
      Log Koc:  2.252 

 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 = 2.638 (BCF = 434.7)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.883E+004  hours   (2034 days)
    Half-Life from Model Lake : 5.328E+005  hours   (2.22E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.304           8.11         1000       
   Water     10.2            360          1000       
   Soil      48.6            720          1000       
   Sediment  40.9            3.24e+003    0          
     Persistence Time: 869 hr

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