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]

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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