ChemSpider 2D Image | (5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxy-2-propanyl]-5,8,11,14-icosatetraenamide | C23H39NO2

(5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxy-2-propanyl]-5,8,11,14-icosatetraenamide

  • Molecular FormulaC23H39NO2
  • Average mass361.561 Da
  • Monoisotopic mass361.298065 Da
  • ChemSpider ID4881984
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxy-2-propanyl]-5,8,11,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxy-2-propanyl]-5,8,11,14-icosatetraenamide [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxy-2-propanyl]-5,8,11,14-icosatétraénamide [French] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[(2R)-1-Hydroxypropan-2-yl]icosa-5,8,11,14-tetraenamide
5,8,11,14-Eicosatetraenamide, N-[(1R)-2-hydroxy-1-methylethyl]-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid ((R)-2-hydroxy-1-methyl-ethyl)-amide
(R)-(+)-Arachidonyl-1'-hydroxy-2'-propylamide
(R)-(+)-Methanandamide
(R)-(+)-Methanandamide (in Tocrisolve? 100)
(R)-(+)-Methanandamide (in Tocrisolveâ„¢ 100)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-356 [DBID]
LMFA08020040 [DBID]
M186_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1121, 1782
      Cannabinoid Receptors Tocris Bioscience 1121, 1782
      CB1 Receptors Tocris Bioscience 1121, 1782
      Potent and selective CB1 agonist Tocris Bioscience 1121
      Potent and selective CB1 agonist (in water-soluble emulsion) Tocris Bioscience 1782
      Stable anandamide analog that is a selective agonist for the CB1 receptor (Ki values are 20 and 815 nM for CB1 and CB2 receptors respectively), in water-soluble emulsion (for details see TocrisolveTM 100, Cat. No. 1684). Displays agonist activity at vanilloid receptors. (R)-(+)-Methanandamide also available as pure oil dissolved in ethanol (Cat. No. 1121). Tocris Bioscience 1782
      Stable anandamide analog that is a selective agonist for the CB1 receptor (Ki values are 20 and 815 nM for CB1 and CB2 receptors respectively), in water-soluble emulsion (for details see TocrisolveTM 100, Cat. No. 1684). Displays agonist activity at vanilloid receptors. (R)-(+)-Methanandamide also available as pure oil dissolved in ethanol (Cat. No. 1121). Tocris Bioscience 1782
      Stable anandamide analog that is a selective agonist for the CB1 receptor (Ki values are 20 and 815 nM for CB1 and CB2 receptors respectively). Also displays agonist activity at vanilloid receptors. A lso available in water-soluble emulsion (Cat. No. 1782). Tocris Bioscience 1121
      Stable anandamide analog that is a selective agonist for the CB1 receptor (Ki values are 20 and 815 nM for CB1 and CB2 receptors respectively). Also displays agonist activity at vanilloid receptors. Also available in water-soluble emulsion (Cat. No. 1782). Tocris Bioscience 1121

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

Density: 0.9±0.1 g/cm3
Boiling Point: 529.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 273.8±30.1 °C
Index of Refraction: 1.501
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23366.04
ACD/KOC (pH 5.5): 46624.98
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23366.04
ACD/KOC (pH 7.4): 46624.98
Polar Surface Area: 49 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 386.5±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-013  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  0.009477
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.972E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0527
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8042  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9300  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4675
   Biowin6 (MITI Non-Linear Model):   0.2440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5440
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.93E-009 Pa (5.95E-011 mm Hg)
  Log Koa (Koawin est  ): 14.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  378 
       Octanol/air (Koa) model:  208 
   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 = 259.7954 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 290.1954 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.643 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.538 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    :  8.366E+004
      Log Koc:  4.923 

 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 = 2.980 (BCF = 955.4)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.183E+006  hours   (2.993E+005 days)
    Half-Life from Model Lake : 7.836E+007  hours   (3.265E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.014           0.345        1000       
   Water     4.59            360          1000       
   Soil      30.1            720          1000       
   Sediment  65.3            3.24e+003    0          
     Persistence Time: 1.16e+003 hr




                    

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