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ChemSpider 2D Image | Palmitylethanolamide | C18H37NO2

Palmitylethanolamide

  • Molecular FormulaC18H37NO2
  • Average mass299.492 Da
  • Monoisotopic mass299.282440 Da
  • ChemSpider ID4509

More details:






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

208-867-9 [EINECS]
544-31-0 [RN]
6R8T1UDM3V
871
Hexadecanamide, N-(2-hydroxyethyl)- [ACD/Index Name]
MFCD00020562 [MDL number]
N-(2-Hydroxyethyl)hexadecanamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)hexadecanamide [ACD/IUPAC Name]
N-(2-Hydroxyéthyl)hexadécanamide [French] [ACD/IUPAC Name]
N-Palmitoylethanolamine
More...

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

Bio1_000329 [DBID]
Bio1_000818 [DBID]
Bio1_001307 [DBID]
Bio2_000174 [DBID]
Bio2_000654 [DBID]
CBiol_002043 [DBID]
EU-0100905 [DBID]
KBio2_000174 [DBID]
KBio2_002742 [DBID]
KBio2_005310 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1211
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1211
      no pictogram Axon Medchem 1211
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1211
      Warning Axon Medchem 1211
    • Chemical Class:

      An <element>N</element>-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitic (hexadecanoic) acid. ChEBI CHEBI:71464
      An N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitic (hexadecanoic) acid. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71464
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 879
      Cannabinoid Receptors Tocris Bioscience 879
      Endogenous lipid that acts as a selective GPR55 agonist (EC50 values are 4, 19 800 and > 30 000 nM at GPR55, CB2 and CB1 receptors respectively). Substrate for fatty acid amide hydrolase (FAAH) and PE A-preferring acid amidase (PAA) and exhibits antinociceptive and anticonvulsant in vivo. Directly activates PPAR? (EC50 = 3 ?M) producing robust anti-inflammatory actions. Tocris Bioscience 0879
      Endogenous lipid that acts as a selective GPR55 agonist (EC50 values are 4, 19 800 and > 30 000 nM at GPR55, CB2 and CB1 receptors respectively). Substrate for fatty acid amide hydrolase (FAAH) and PEA-preferring acid amidase (PAA) and exhibits antinociceptive and anticonvulsant in vivo. Directly activates PPAR? (EC50 = 3 ?M) producing robust anti-inflammatory actions. Tocris Bioscience 879
      Endogenous lipid that acts as a selective GPR55 agonist (EC50 values are 4, 19 800 and > 30 000 nM at GPR55, CB2 and CB1 receptors respectively). Substrate for fatty acid amide hydrolase (FAAH) and PEA-preferring acid amidase (PAA) and exhibits antinociceptive and anticonvulsant in vivo. Directly activates PPARalpha (EC50 = 3 muM) producing robust anti-inflammatory actions. Tocris Bioscience 879
      GPR55 Tocris Bioscience 879
      Selective GPR55 agonist. FAAH and PAA substrate Tocris Bioscience 0879, 879
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 461.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.3±6.0 kJ/mol
Flash Point: 232.9±24.0 °C
Index of Refraction: 1.463
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20772.02
ACD/KOC (pH 5.5): 42858.57
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20772.02
ACD/KOC (pH 7.4): 42858.57
Polar Surface Area: 49 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 329.1±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    MP  (exp database):  98.5 deg C
    Subcooled liquid VP: 5.72E-009 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):  0.4431
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.783E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -8.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0823
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9414  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0196  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9000
   Biowin6 (MITI Non-Linear Model):   0.9347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4195
 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):  7.63E-007 Pa (5.72E-009 mm Hg)
  Log Koa (Koawin est  ): 13.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5727 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4464
      Log Koc:  3.650 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.308 (BCF = 203.3)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.608E+007  hours   (6.701E+005 days)
    Half-Life from Model Lake : 1.755E+008  hours   (7.311E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.0216          7.02         1000       
   Water     11.6            360          1000       
   Soil      67.7            720          1000       
   Sediment  20.6            3.24e+003    0          
     Persistence Time: 941 hr




                    

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