PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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-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
Arachidonyl serotonin
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
    • 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

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






Advertisement