ChemSpider 2D Image | palmitoleoyl ethanolamide | C18H35NO2

palmitoleoyl ethanolamide

  • Molecular FormulaC18H35NO2
  • Average mass297.476 Da
  • Monoisotopic mass297.266785 Da
  • ChemSpider ID8011589
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-N-(2-Hydroxyethyl)-9-hexadecenamid [German] [ACD/IUPAC Name]
(9Z)-N-(2-Hydroxyethyl)-9-hexadecenamide [ACD/IUPAC Name]
(9Z)-N-(2-Hydroxyéthyl)-9-hexadécénamide [French] [ACD/IUPAC Name]
9-Hexadecenamide, N-(2-hydroxyethyl)-, (9Z)- [ACD/Index Name]
palmitoleoyl ethanolamide
(9Z)-N-(2-hydroxyethyl)hexadec-9-enamide
(Z)-hexadec-9-enoyl ethanolamide
(Z)-N-(2-hydroxyethyl)hexadec-9-enamide
94421-67-7 [RN]
hmdb
More...
  • Miscellaneous
    • Chemical Class:

      An <element>N</element>-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitoleic acid. ChEBI CHEBI:71465

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

Density: 0.9±0.1 g/cm3
Boiling Point: 472.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.8±6.0 kJ/mol
Flash Point: 239.7±26.8 °C
Index of Refraction: 1.474
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8085.17
ACD/KOC (pH 5.5): 21812.96
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8085.18
ACD/KOC (pH 7.4): 21812.96
Polar Surface Area: 49 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 322.7±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  0.6948
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.253E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -8.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0832
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9459  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8195
   Biowin6 (MITI Non-Linear Model):   0.8718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2205
 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):  5.96E-007 Pa (4.47E-009 mm Hg)
  Log Koa (Koawin est  ): 13.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6181 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  97.2181 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.432 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.320 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): 0.996 (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 = 2.143 (BCF = 138.9)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.823E+007  hours   (7.595E+005 days)
    Half-Life from Model Lake : 1.989E+008  hours   (8.285E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0641          1.22         1000       
   Water     16.3            360          1000       
   Soil      65.3            720          1000       
   Sediment  18.3            3.24e+003    0          
     Persistence Time: 657 hr




                    

Click to predict properties on the Chemicalize site






Advertisement