ChemSpider 2D Image | VDM-11 | C27H39NO2

VDM-11

  • Molecular FormulaC27H39NO2
  • Average mass409.604 Da
  • Monoisotopic mass409.298065 Da
  • ChemSpider ID8063420

  • 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-Hydroxy-2-methylphenyl)-5,8,11,14-eicosatetraenamide
(5Z,8Z,11Z,14Z)-N-(4-Hydroxy-2-methylphenyl)-5,8,11,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-(4-Hydroxy-2-methylphenyl)-5,8,11,14-icosatetraenamide [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-(4-Hydroxy-2-méthylphényl)-5,8,11,14-icosatétraénamide [French] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-N-(4-Hydroxy-2-methylphenyl)icosa-5,8,11,14-tetraenamide
313998-81-1 [RN]
5,8,11,14-Eicosatetraenamide, N-(4-hydroxy-2-methylphenyl)-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
MFCD04037552
N-(4-Hydroxy-2-methylphenyl)arachidonylamide
VDM 11
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      A potent and selective inhibitor of the anandamide membrane transporter (AMT) with IC50 values of 4-11 ?M. Displays negligible agonist activity at the hVR1 receptor and very weak action at CB1 and CB2 receptors. Ki values are > 5-10 ?M at CB1 and CB2. Active in vivo. Also available in water-soluble emulsion (Cat. No. 1686). Tocris Bioscience 1686, 1392
      A potent and selective inhibitor of the anandamide membrane transporter (AMT) with IC50 values of 4-11 ?M. Displays negligible agonist activity at the hVR1 receptor and very weak action at CB1 and CB2 receptors. Ki values are > 5-10 ?M at CB1 and CB2. Active in vivo. Also available in water-soluble emulsion (Cat. No. 1686). Tocris Bioscience 1686, 1392
      A potent and selective inhibitor of the anandamide membrane transporter (AMT) with IC50 values of 4-11 muM. Displays negligible agonist activity at the hVR1 receptor and very weak action at CB1 and CB2 receptors. Ki values are > 5-10 muM at CB1 and CB2. Active in vivo. Also available in water-soluble emulsion (Cat. No. 1686). Tocris Bioscience 1686, 1392
      A potent and selective inhibitor of the anandamide membrane transporter (AMT), in water-soluble emulsion (for details see TocrisoveTM 100). IC50 values for inhibition of AMT are 4 - 11 mM. Displays negligible agonist activity at the hVR1 receptor and very weak action at CB1 and CB2 receptors. Ki values are > 5 - 10 mM at CB1 and CB2. Active in vivo. VDM 11, pure oil dissolved in ethanol and Tocrisolve Control also available. Tocris Bioscience 1686, 1392
      A potent and selective inhibitor of the anandamide membrane transporter (AMT), in water-soluble emulsion (for details see TocrisoveTM 100, Cat. No. 1684). IC50 values for inhibition of AMT are 4 - 11 mM. Displays negligible agonist activity at the hVR1 receptor and very weak action at CB1 and CB2 receptors. Ki values are > 5 - 10 mM at CB1 and CB2. Active in vivo. VDM 11 also available (pure oil d issolved in ethanol, Cat. No. 1392). Tocris Bioscience 1686, 1392
      A potent and selective inhibitor of the anandamide membrane transporter (AMT), in water-soluble emulsion (for details see TocrisoveTM 100, Cat. No. 1684). IC50 values for inhibition of AMT are 4 - 11 mM. Displays negligible agonist activity at the hVR1 receptor and very weak action at CB1 and CB2 receptors. Ki values are > 5 - 10 mM at CB1 and CB2. Active in vivo. VDM 11 also available (pure oil dissolved in ethanol, Cat. No. 1392). Tocris Bioscience 1686, 1392
      Cannabinoid Transporters Tocris Bioscience 1686, 1392
      Neurotransmitter Transporters Tocris Bioscience 1686, 1392
      Potent, selective anandamide transport inhibitor Tocris Bioscience 1686, 1392
      Potent, selective anandamide transport inhibitor (in water-soluble emulsion) Tocris Bioscience 1686, 1392
      Transporters Tocris Bioscience 1686, 1392

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

Density: 1.0±0.1 g/cm3
Boiling Point: 586.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 308.5±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 130.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 261452.45
ACD/KOC (pH 5.5): 262607.00
ACD/LogD (pH 7.4): 7.43
ACD/BCF (pH 7.4): 261082.13
ACD/KOC (pH 7.4): 262235.00
Polar Surface Area: 49 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 408.8±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-013  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  0.0002489
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00098778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.339E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -8.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0416
   Biowin2 (Non-Linear Model)     :   0.9613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2946
   Biowin6 (MITI Non-Linear Model):   0.0621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0347
 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):  3.79E-009 Pa (2.84E-011 mm Hg)
  Log Koa (Koawin est  ): 16.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  792 
       Octanol/air (Koa) model:  1.47E+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 = 285.9733 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 316.3733 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.929 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.342 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    :  6.521E+006
      Log Koc:  6.814 

 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 = 1.622 (BCF = 41.87)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+007  hours   (7.094E+005 days)
    Half-Life from Model Lake : 1.857E+008  hours   (7.739E+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       0.00506         0.333        1000       
   Water     1.91            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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