ChemSpider 2D Image | Arachidonylcyclopropylamide | C23H37NO

Arachidonylcyclopropylamide

  • Molecular FormulaC23H37NO
  • Average mass343.546 Da
  • Monoisotopic mass343.287506 Da
  • ChemSpider ID4470548
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z,8Z,11Z,14Z)-N-Cyclopropyl-5,8,11,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-Cyclopropyl-5,8,11,14-icosatetraenamide [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-Cyclopropyl-5,8,11,14-icosatétraénamide [French] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-Cyclopropylicosa-5,8,11,14-tetraenamide
5,8,11,14-Eicosatetraenamide, N-cyclopropyl-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
Arachidonylcyclopropylamide [Wiki]
(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenoic acid cyclopropylamide
(5Z,8Z,11Z,14Z)-N-Cyclopropyl-5,8,11,14-eicosatetraenamide
(ethanol: KQ6300000)
229021-64-1 [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1781, 1318
      Cannabinoid Receptors Tocris Bioscience 1781, 1318
      CB1 Receptors Tocris Bioscience 1781, 1318
      Potent and selective CB1 agonist (Ki = 2.2 nM), in water-soluble emulsion (for details see TocrisolveTM 100). Displays 325-fold selectivity over CB2 receptors and is active in vivo. ACPA, pure oil dissolved in ethanol and Tocrisolve Control also available. Tocris Bioscience 1781, 1318
      Potent and selective CB1 agonist (Ki = 2.2 nM), in water-soluble emulsion (for details see TocrisolveTM 100, Cat. No. 1684). Displays 325-fold selectivity over CB2 receptors and is active in vivo. ACP A also available (pure oil dissolved in ethanol, Cat. No. 1318). Tocris Bioscience 1781, 1318
      Potent and selective CB1 agonist (Ki = 2.2 nM), in water-soluble emulsion (for details see TocrisolveTM 100, Cat. No. 1684). Displays 325-fold selectivity over CB2 receptors and is active in vivo. ACPA also available (pure oil dissolved in ethanol, Cat. No. 1318). Tocris Bioscience 1781, 1318
      Potent and selective CB1 agonist (Ki = 2.2 nM). Displays 325-fold selectivity over CB2 receptors. Active in vivo. Also available in water soluble emulsion (Cat. No. 1781). Tocris Bioscience 1781, 1318
      Potent and selective CB1 agonist (Ki = 2.2 nM). Displays 325-fold selectivity over CB2 receptors. Active in vivo. Water Soluble Emulsion also available. Tocris Bioscience 1781, 1318
      Potent, selective CB1 agonist Tocris Bioscience 1781, 1318
      Potent, selective CB1 agonist (in water-soluble emulsion) Tocris Bioscience 1781, 1318

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

Density: 0.9±0.1 g/cm3
Boiling Point: 502.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 311.3±15.1 °C
Index of Refraction: 1.513
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 63235.86
ACD/KOC (pH 5.5): 95084.63
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63235.86
ACD/KOC (pH 7.4): 95084.63
Polar Surface Area: 29 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 365.8±5.0 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) =  8.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 7.92E-008 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):  0.0008524
       log Kow used: 8.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.531E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.08  (KowWin est)
  Log Kaw used:  -4.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9026
   Biowin2 (Non-Linear Model)     :   0.9349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8266  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4127
   Biowin6 (MITI Non-Linear Model):   0.1651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6580
 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):  1.06E-005 Pa (7.92E-008 mm Hg)
  Log Koa (Koawin est  ): 12.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.9810 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 276.3810 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.522 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.864 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): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.499E+005
      Log Koc:  5.544 

 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 = 1.831 (BCF = 67.69)
       log Kow used: 8.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      582.2  hours   (24.26 days)
    Half-Life from Model Lake :       6507  hours   (271.1 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       0.00534         0.351        1000       
   Water     1.92            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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