ChemSpider 2D Image | N-Arachidonoyl dopamine | C28H41NO3

N-Arachidonoyl dopamine

  • Molecular FormulaC28H41NO3
  • Average mass439.630 Da
  • Monoisotopic mass439.308655 Da
  • ChemSpider ID4445314
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z,8Z,11Z,14Z)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-5,8,11,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-5,8,11,14-icosatetraenamide [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[2-(3,4-Dihydroxyphényl)éthyl]-5,8,11,14-icosatétraénamide [French] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide
5,8,11,14-Eicosatetraenamide, N-[2-(3,4-dihydroxyphenyl)ethyl]-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
Arachidonoyl dopamine
N-Arachidonoyl dopamine [Wiki]
N-arachidonoyldopamine
(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid [2-(3,4-dihydroxy-phenyl)-ethyl]-amide
(5Z,8Z,11Z,14Z)-N-(3,4-dihydroxyphenethyl)icosa-5,8,11,14-tetraenamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A8848_SIGMA [DBID]
AIDS342671 [DBID]
AIDS-342671 [DBID]
C12271 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      F,Xi Abblis Chemicals AB1009195
    • Bio Activity:

      Endogenous CB1 agonist. Also vanilloid agonist and inhibitor of FAAH and AMT Tocris Bioscience 1568
      Potent endogenous cannabinoid and vanilloid receptor agonist, with no action at dopamine receptors. Selective for CB1 over CB2 receptors (Ki values are 0.25 and 12 ?M respectively), and potent agonist at TRPV1 (VR1) receptors (EC50 ~ 50 nM). Metabolically stable and competitively inhibits FAAH and anandamide transport. Has cannabinoid and vanilloid actions in vivo. Tocris Bioscience 1568

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

Density: 1.0±0.1 g/cm3
Boiling Point: 640.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 340.8±31.5 °C
Index of Refraction: 1.546
Molar Refractivity: 136.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 85828.57
ACD/KOC (pH 5.5): 118320.90
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 85185.38
ACD/KOC (pH 7.4): 117434.22
Polar Surface Area: 70 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 429.6±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) =  8.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-016  (Modified Grain method)
    Subcooled liquid VP: 1.3E-013 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):  0.0003472
       log Kow used: 8.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.432E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.52  (KowWin est)
  Log Kaw used:  -12.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1431
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2217
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6780
 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):  1.73E-011 Pa (1.3E-013 mm Hg)
  Log Koa (Koawin est  ): 21.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+005 
       Octanol/air (Koa) model:  7.1E+008 
   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 = 308.8340 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 339.2340 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.936 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.701 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    :  9.972E+007
      Log Koc:  7.999 

 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 = 1.225 (BCF = 16.78)
       log Kow used: 8.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.384E+011  hours   (1.827E+010 days)
    Half-Life from Model Lake : 4.783E+012  hours   (1.993E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00472         0.323        1000       
   Water     1.89            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.14e+003 hr




                    

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