ChemSpider 2D Image | AM404 | C26H37NO2

AM404

  • Molecular FormulaC26H37NO2
  • Average mass395.578 Da
  • Monoisotopic mass395.282440 Da
  • ChemSpider ID5037081

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z,8Z,11Z,14Z)-N-(4-Hydroxyphenyl)-5,8,11,14-eicosatetraenamide
(5Z,8Z,11Z,14Z)-N-(4-Hydroxyphenyl)-5,8,11,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-(4-Hydroxyphenyl)-5,8,11,14-icosatetraenamide [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-(4-Hydroxyphényl)-5,8,11,14-icosatétraénamide [French] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-(4-Hydroxyphenyl)icosa-5,8,11,14-tetraenamide
183718-77-6 [RN]
198022-70-7 [RN]
5,8,11,14-Eicosatetraenamide, N-(4-hydroxyphenyl)-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
AM 404
AM404 [Wiki]
More...

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

A262_SIGMA [DBID]
H1911_SIGMA [DBID]
NCGC00025010-01 [DBID]
Tocris-1116 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anandamide transport inhibitor Tocris Bioscience 1116
      Anandamide transport inhibitor (in water-soluble emulsion) Tocris Bioscience 1685
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1174]
      Cannabinoid Transporters Tocris Bioscience 1685, 1116
      Competitive and selective inhibitor of carrier-mediated anandamide transport (IC50 = 1 ?M), in water-soluble emulsion (for details see TocrisolveTM 100 Cat. No. 1684). Does not activate CB1 receptors or inhibit anandamide hydrolysis but has been shown to activate native and cloned vanilloid receptors (pEC50 = 7.4). Active in vivo. Also available as solid AM 404 (Cat. No. 1116). Tocris Bioscience 1685
      Competitive and selective inhibitor of carrier-mediated anandamide transport (IC50 = 1 ?M), in water-soluble emulsion (for details see TocrisolveTM 100 Cat. No. 1684). Does not activate CB1 receptors or inhibit anandamide hydrolysis but has been shown to activate native and cloned vanilloid receptors (pEC50 = 7.4). Active in vivo. Also available as solid AM 404 (Cat. No. 1116). Tocris Bioscience 1685
      Competitive and selective inhibitor of carrier-mediated anandamide transport (IC50 = 1 ?M). Does not activate CB1 receptors or inhibit anandamide hydrolysis but has been shown to activate native and c loned vanilloid receptors (pEC50 = 7.4). Active in vivo. Also available in water soluble emulsion (Cat. No. 1685). Tocris Bioscience 1116
      Competitive and selective inhibitor of carrier-mediated anandamide transport (IC50 = 1 ?M). Does not activate CB1 receptors or inhibit anandamide hydrolysis but has been shown to activate native and cloned vanilloid receptors (pEC50 = 7.4). Active in vivo. Also available in water soluble emulsion (Cat. No. 1685). Tocris Bioscience 1116
      Competitive and selective inhibitor of carrier-mediated anandamide transport (IC50 = 1 muM). Does not activate CB1 receptors or inhibit anandamide hydrolysis but has been shown to activate native and cloned vanilloid receptors (pEC50 = 7.4). Active in vivo. Also available in water soluble emulsion (Cat. No. 1685). Tocris Bioscience 1116
      Neurotransmitter Transporters Tocris Bioscience 1685, 1116
      Receptors & Transporters/Transporters/Cannabinoid Hello Bio [HB1174]
      Selective and competitive carrier-mediated anandamide transport inhibitor (IC<sub>50</sub> = 1 &micro;M). Activates vanilloid receptors. Shows vasodilator, neuroprotective and anxiolytic actions mediated by 5-HT<sub>1A</sub> receptors. Hello Bio [HB1174]
      Selective, competitive carrier-mediated anandamide transport inhibitor Hello Bio [HB1174]
      Transporters Tocris Bioscience 1685, 1116

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

Density: 1.0±0.1 g/cm3
Boiling Point: 579.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 304.2±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 7.13
ACD/BCF (pH 5.5): 154916.72
ACD/KOC (pH 5.5): 180566.86
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 154548.56
ACD/KOC (pH 7.4): 180137.75
Polar Surface Area: 49 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 392.5±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) =  8.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-013  (Modified Grain method)
    Subcooled liquid VP: 6.01E-011 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):  0.0002946
       log Kow used: 8.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.700E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.25  (KowWin est)
  Log Kaw used:  -8.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9936
   Biowin2 (Non-Linear Model)     :   0.9445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7912  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3031
   Biowin6 (MITI Non-Linear Model):   0.0761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7584
 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):  8.01E-009 Pa (6.01E-011 mm Hg)
  Log Koa (Koawin est  ): 16.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  374 
       Octanol/air (Koa) model:  1.69E+004 
   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 = 257.7580 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 288.1580 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.877 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.725 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    :  3.944E+006
      Log Koc:  6.596 

 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 = 1.600 (BCF = 39.79)
       log Kow used: 8.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+007  hours   (7.702E+005 days)
    Half-Life from Model Lake : 2.016E+008  hours   (8.402E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  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       0.00524         0.345        1000       
   Water     1.91            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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