ChemSpider 2D Image | Oleoylethanolamide | C20H39NO2

Oleoylethanolamide

  • Molecular FormulaC20H39NO2
  • Average mass325.529 Da
  • Monoisotopic mass325.298065 Da
  • ChemSpider ID4446574
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-N-(2-Hydroxyethyl)-9-octadecenamid [German] [ACD/IUPAC Name]
(9Z)-N-(2-Hydroxyethyl)-9-octadecenamide [ACD/IUPAC Name]
(9Z)-N-(2-Hydroxyéthyl)-9-octadécénamide [French] [ACD/IUPAC Name]
(9Z)-N-(2-hydroxyethyl)octadec-9-enamide
203-884-8 [EINECS]
9-Octadecenamide, N-(2-hydroxyethyl)-, (9Z)- [ACD/Index Name]
9-Octadecenamide, N-(2-hydroxyethyl)-, (Z)-
N-(9Z-octadecenoyl)-ethanolamine
N-(cis-9-Octadecenoyl)ethanolamine
N-oleoyl ethanolamide
More...

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

EU-0100942 [DBID]
LMFA08040015 [DBID]
Lopac-O-0383 [DBID]
NCGC00015761-01 [DBID]
NCGC00025182-01 [DBID]
nchembio.86-comp11 [DBID]
O0383_SIGMA [DBID]
Tocris-1484 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-109412
      H315; H319; H335 Biosynth W-109412
      IRRITANT Matrix Scientific 057785
      P261; P305+P351+P338 Biosynth W-109412
      Warning Biosynth W-109412
      Xi Abblis Chemicals AB1005568
    • Bio Activity:

      Cell Biology Tocris Bioscience 1484
      Cell Metabolism Tocris Bioscience 1484
      GPR55 agonist; also PPAR? agonist Tocris Bioscience 1484
      Lipid mediator and analog of anandamide (Cat. No. 1339) that is involved in peripheral regulation of feeding. Selective GPR55 agonist (EC50 values are 0.44, >30 and >30 ?M at GPR55, CB1 and CB2 respec tively) and PPAR? agonist (EC50 = 120 nM). Induces satiety through activation of PPAR? and is also a ceramidase inhibitor. Also endogenous agonist at the GPR119 receptor. Tocris Bioscience 1484
      Lipid mediator and analog of anandamide (Cat. No. 1339) that is involved in peripheral regulation of feeding. Selective GPR55 agonist (EC50 values are 0.44, >30 and >30 ?M at GPR55, CB1 and CB2 respectively) and PPAR? agonist (EC50 = 120 nM). Induces satiety through activation of PPAR? and is also a ceramidase inhibitor. Also endogenous agonist at the GPR119 receptor. Tocris Bioscience 1484
      Lipid Metabolism Tocris Bioscience 1484

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

Density: 0.9±0.1 g/cm3
Boiling Point: 496.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 254.0±26.8 °C
Index of Refraction: 1.474
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55637.73
ACD/KOC (pH 5.5): 86759.55
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 55637.73
ACD/KOC (pH 7.4): 86759.55
Polar Surface Area: 49 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 355.7±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 8.91E-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):  0.06886
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.144E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -8.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0699
   Biowin2 (Non-Linear Model)     :   0.9827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8839  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8349
   Biowin6 (MITI Non-Linear Model):   0.8772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2725
 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):  1.19E-007 Pa (8.91E-010 mm Hg)
  Log Koa (Koawin est  ): 14.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.3 
       Octanol/air (Koa) model:  57.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4442 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.0442 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.388 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.283 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.518E+004
      Log Koc:  4.181 

 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 = 2.899 (BCF = 792.5)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+007  hours   (4.51E+005 days)
    Half-Life from Model Lake : 1.181E+008  hours   (4.92E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0546          1.2          1000       
   Water     7.69            360          1000       
   Soil      38.6            720          1000       
   Sediment  53.6            3.24e+003    0          
     Persistence Time: 959 hr




                    

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