ChemSpider 2D Image | Docosatetraenoylethanolamide | C24H41NO2

Docosatetraenoylethanolamide

  • Molecular FormulaC24H41NO2
  • Average mass375.588 Da
  • Monoisotopic mass375.313721 Da
  • ChemSpider ID4445444
  • Double-bond stereo - Double-bond stereo


More details:






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

(7Z,10Z,13Z,16Z)-N-(2-Hydroxyethyl)-7,10,13,16-docosatetraenamid [German] [ACD/IUPAC Name]
(7Z,10Z,13Z,16Z)-N-(2-Hydroxyethyl)-7,10,13,16-docosatetraenamide [ACD/IUPAC Name]
(7Z,10Z,13Z,16Z)-N-(2-Hydroxyéthyl)-7,10,13,16-docosatétraénamide [French] [ACD/IUPAC Name]
(7Z,10Z,13Z,16Z)-N-(2-Hydroxyethyl)docosa-7,10,13,16-tetraenamide
7,10,13,16-Docosatetraenamide, N-(2-hydroxyethyl)-, (7Z,10Z,13Z,16Z)- [ACD/Index Name]
Docosatetraenoylethanolamide [Wiki]
(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid (2-hydroxy-ethyl)-amide
(ethanol: KQ6300000)
(Z)-Docosa-7,10,13,16-tetraenoic acid (2-hydroxy-ethyl)-amide
150314-35-5 [RN]
More...

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

C13829 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1485
      Cannabinoid Receptors Tocris Bioscience 1485
      CB1 Receptors Tocris Bioscience 1485
      Endogenous CB1 agonist Tocris Bioscience 1485
      Potent endocannabinoid and anandamide (Cat. No. 1339) analog that activates CB1 receptors in microglia and binds to rat synaptosomal membranes (Ki = 34.4 nM). Cannabimimetic in vivo. Tocris Bioscience 1485
  • Gas Chromatography

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

Density: 0.9±0.1 g/cm3
Boiling Point: 544.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.6±6.0 kJ/mol
Flash Point: 283.1±30.1 °C
Index of Refraction: 1.501
Molar Refractivity: 118.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 52228.37
ACD/KOC (pH 5.5): 82919.98
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 52228.37
ACD/KOC (pH 7.4): 82919.98
Polar Surface Area: 49 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 402.6±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-011 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):  0.002564
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.082E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -8.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0460
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7732  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9098  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6242
   Biowin6 (MITI Non-Linear Model):   0.4584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2207
 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):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 15.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.3810 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 287.7810 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.921 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.760 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    80.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    31.735 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.628 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.757E+005
      Log Koc:  5.245 

 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 = 2.910 (BCF = 812.5)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.508E+006  hours   (2.295E+005 days)
    Half-Life from Model Lake : 6.009E+007  hours   (2.504E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0134          0.346        1000       
   Water     3.98            360          1000       
   Soil      28.8            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.22e+003 hr




                    

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