ChemSpider 2D Image | 2-arachidonoylglycerol | C23H38O4

2-arachidonoylglycerol

  • Molecular FormulaC23H38O4
  • Average mass378.545 Da
  • Monoisotopic mass378.277008 Da
  • ChemSpider ID4445451
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatétraénoate de 1,3-dihydroxy-2-propanyle [French] [ACD/IUPAC Name]
1,3-Dihydroxy-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
1,3-Dihydroxy-2-propanyl-(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
1,3-Dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
2-arachidonoyl glycerol
2-arachidonoylglycerol
5,8,11,14-Eicosatetraenoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
(5Z,8Z,11Z,14Z)-2-hydroxy-1-(hydroxymethyl)ethyl ester 5,8,11,14-Eicosatetraenoic acid
(all-Z)-2-hydroxy-1-(hydroxymethyl)ethyl ester 5,8,11,14-Eicosatetraenoic acid
2-Monoarachidonoylglycerol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A8973_SIGMA [DBID]
AIDS342673 [DBID]
AIDS-342673 [DBID]
C13856 [DBID]
nchembio.86-comp1 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 508.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.7±6.0 kJ/mol
Flash Point: 163.0±23.6 °C
Index of Refraction: 1.508
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15795.92
ACD/KOC (pH 5.5): 35229.42
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15795.90
ACD/KOC (pH 7.4): 35229.38
Polar Surface Area: 67 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 381.5±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.007305
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-008  atm-m3/mole
   Group Method:   1.17E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -5.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1674
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1211  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8442
   Biowin6 (MITI Non-Linear Model):   0.7947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4340
 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):  1.71E-008 Pa (1.28E-010 mm Hg)
  Log Koa (Koawin est  ): 12.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  176 
       Octanol/air (Koa) model:  0.813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.6288 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 280.0288 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.501 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 =     0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.344 Hrs (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    :  2069
      Log Koc:  3.316 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.989 (BCF = 974)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.806E+004  hours   (1169 days)
    Half-Life from Model Lake : 3.063E+005  hours   (1.276E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.0141          0.349        1000       
   Water     4.57            360          1000       
   Soil      30.1            720          1000       
   Sediment  65.3            3.24e+003    0          
     Persistence Time: 1.17e+003 hr




                    

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