ChemSpider 2D Image | 2-arachidonyl glyceryl ether | C23H40O3

2-arachidonyl glyceryl ether

  • Molecular FormulaC23H40O3
  • Average mass364.562 Da
  • Monoisotopic mass364.297760 Da
  • ChemSpider ID4983515
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Propanediol, 2-[(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraen-1-yloxy]- [ACD/Index Name]
1,3-Propanediol, 2-[(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenyloxy]-
2-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraen-1-yloxy]-1,3-propandiol [German] [ACD/IUPAC Name]
2-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatetraen-1-yloxy]-1,3-propanediol [ACD/IUPAC Name]
2-[(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatétraén-1-yloxy]-1,3-propanediol [French] [ACD/IUPAC Name]
2-[(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraen-1-yloxy]propane-1,3-diol
2-arachidonyl glyceryl ether [Wiki]
(5Z,8Z,11Z,14Z)-icosatetraenyl-2-glyceryl ether
(ethanol: KQ6300000)
[222723-55-9]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS342674 [DBID]
AIDS-342674 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1411
      Cannabinoid Receptors Tocris Bioscience 1411
      CB1 Receptors Tocris Bioscience 1411
      Endogenous agonist for CB1 and GPR55 Tocris Bioscience 1411
      Endogenous agonist for the GPR55 and CB1 receptors (EC50 values are 10 and 37 nM respectively) that displays selectivity over CB2 receptors (Ki values are 21.2 nM and > 3mM at CB1 and CB2 respectively ). Causes sedation, hypothermia, intestinal immobility and mild antinociception in vivo. Attenuates sensory neurotransmission in rat mesenteric arteries via GPR55. Tocris Bioscience 1411
      Endogenous agonist for the GPR55 and CB1 receptors (EC50 values are 10 and 37 nM respectively) that displays selectivity over CB2 receptors (Ki values are 21.2 nM and > 3mM at CB1 and CB2 respectively). Causes sedation, hypothermia, intestinal immobility and mild antinociception in vivo. Attenuates sensory neurotransmission in rat mesenteric arteries via GPR55. Tocris Bioscience 1411

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

Density: 0.9±0.1 g/cm3
Boiling Point: 488.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.0±6.0 kJ/mol
Flash Point: 249.5±28.7 °C
Index of Refraction: 1.503
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28552.88
ACD/KOC (pH 5.5): 53819.41
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28552.88
ACD/KOC (pH 7.4): 53819.41
Polar Surface Area: 50 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 384.4±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) =  7.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  0.0007615
       log Kow used: 7.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-007  atm-m3/mole
   Group Method:   6.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.425E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.99  (KowWin est)
  Log Kaw used:  -4.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6525
   Biowin2 (Non-Linear Model)     :   0.1797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0031  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8400  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5929
   Biowin6 (MITI Non-Linear Model):   0.4093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0309
 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):  4.76E-008 Pa (3.57E-010 mm Hg)
  Log Koa (Koawin est  ): 12.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.5090 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 303.9090 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.157 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.340 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    :  1416
      Log Koc:  3.151 

 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 = 1.956 (BCF = 90.37)
       log Kow used: 7.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4220  hours   (175.9 days)
    Half-Life from Model Lake :  4.62E+004  hours   (1925 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0129          0.338        1000       
   Water     3.78            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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