ChemSpider 2D Image | Arachidonoyl serotonin | C30H42N2O2

Arachidonoyl serotonin

  • Molecular FormulaC30H42N2O2
  • Average mass462.667 Da
  • Monoisotopic mass462.324615 Da
  • ChemSpider ID8202943

  • 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-(5-Hydroxy-1H-indol-3-yl)ethyl]-5,8,11,14-eicosatetraenamide
(5Z,8Z,11Z,14Z)-N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]-5,8,11,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]-5,8,11,14-icosatetraenamide [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[2-(5-Hydroxy-1H-indol-3-yl)éthyl]-5,8,11,14-icosatétraénamide [French] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide
187947-37-1 [RN]
5,8,11,14-Eicosatetraenamide, N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
AA-5-HT
Arachidonoyl serotonin [Wiki]
Arachidonoylserotonin
More...

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

UN1231 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-acylserotonin obtained by formal condensation of the carboxy group of arachidonic acid with the primary amino group of serotonin. ChEBI CHEBI:132255
      An N-acylserotonin obtained by formal condensation of the carboxy group of arachidonic acid with the primary amino group of serotonin. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132255, CHEBI:132255

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2836
      Cannabinoid Receptors Tocris Bioscience 2836
      Dual FAAH inhibitor/TRPV1 antagonist Tocris Bioscience 2836
      Dual fatty acid amide hydrolase (FAAH) inhibitor/TRPV1 antagonist (IC50 values are 5.6 ?M and 37 - 40 nM for FAAH and TRPV1 respectively). Inactive at cPLA2, CB1 or 5-HT receptors. Displays strong ana lgesic activity against both acute and chronic peripheral pain. Tocris Bioscience 2836
      Dual fatty acid amide hydrolase (FAAH) inhibitor/TRPV1 antagonist (IC50 values are 5.6 ?M and 37 - 40 nM for FAAH and TRPV1 respectively). Inactive at cPLA2, CB1 or 5-HT receptors. Displays strong analgesic activity against both acute and chronic peripheral pain. Tocris Bioscience 2836
      Dual fatty acid amide hydrolase (FAAH) inhibitor/TRPV1 antagonist (IC50 values are 5.6 muM and 37 - 40 nM for FAAH and TRPV1 respectively). Inactive at cPLA2, CB1 or 5-HT receptors. Displays strong analgesic activity against both acute and chronic peripheral pain. Tocris Bioscience 2836
      Other Cannabinoids Tocris Bioscience 2836

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 680.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 365.3±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 146.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 7.24
ACD/BCF (pH 5.5): 188382.94
ACD/KOC (pH 5.5): 207706.03
ACD/LogD (pH 7.4): 7.24
ACD/BCF (pH 7.4): 188169.81
ACD/KOC (pH 7.4): 207471.03
Polar Surface Area: 65 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 443.6±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) =  9.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-017  (Modified Grain method)
    Subcooled liquid VP: 5.8E-014 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):  8.555e-005
       log Kow used: 9.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00064016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.440E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.06  (KowWin est)
  Log Kaw used:  -12.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0163
   Biowin2 (Non-Linear Model)     :   0.9212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0972
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8542
 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):  7.73E-012 Pa (5.8E-014 mm Hg)
  Log Koa (Koawin est  ): 21.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E+005 
       Octanol/air (Koa) model:  1.56E+009 
   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 = 451.6828 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 482.0828 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   17.050 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   15.975 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    :  3.707E+008
      Log Koc:  8.569 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.849E+011  hours   (1.187E+010 days)
    Half-Life from Model Lake : 3.108E+012  hours   (1.295E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00414         0.274        1000       
   Water     1.9             900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

Click to predict properties on the Chemicalize site


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