ChemSpider 2D Image | JWH 133 | C22H32O

JWH 133

  • Molecular FormulaC22H32O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293702
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aR,10aR)-6,6,9-Trimethyl-3-(2-methyl-2-pentanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen [German] [ACD/IUPAC Name]
(6aR,10aR)-6,6,9-Trimethyl-3-(2-methyl-2-pentanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene [ACD/IUPAC Name]
(6aR,10aR)-6,6,9-Triméthyl-3-(2-méthyl-2-pentanyl)-6a,7,10,10a-tétrahydro-6H-benzo[c]chromène [French] [ACD/IUPAC Name]
(6aR,10aR)-6,6,9-Trimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene
259869-55-1 [RN]
6H-Dibenzo[b,d]pyran, 3-(1,1-dimethylbutyl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-, (6aR,10aR)- [ACD/Index Name]
JWH 133
(6aR,10aR)-3-(1,1-Dimethyl-butyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene
(6Ar,10ar)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetrahydro-6,6,9-tri methyl-6h-dibenzob,dpyran
(6ar,10ar)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-6h-dibenzo(b,d)pyran
More...

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

JWH-133 [DBID]
J2753_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1418
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1418
      no pictogram Axon Medchem 1418
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1418
      Warning Axon Medchem 1418
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1783, 1343
      Cannabinoid Receptors Tocris Bioscience 1783, 1343
      CB2 Receptors Tocris Bioscience 1783, 1343
      Potent CB2 selective agonist (Ki = 3.4 nM), in water-soluble emulsion (for details see TocrisolveTM 100 Cat. No. 1684). Approx. 200-fold selective over CB1 receptors. Active in vivo, reducing spastici ty in a murine model of multiple sclerosis. JWH 133 also available as a solid (Cat. No. 1343). Tocris Bioscience 1783, 1343
      Potent CB2 selective agonist (Ki = 3.4 nM), in water-soluble emulsion (for details see TocrisolveTM 100 Cat. No. 1684). Approx. 200-fold selective over CB1 receptors. Active in vivo, reducing spasticity in a murine model of multiple sclerosis. JWH 133 also available as a solid (Cat. No. 1343). Tocris Bioscience 1783, 1343
      Potent CB2 selective agonist (Ki = 3.4 nM), in water-soluble emulsion (for details see TocrisolveTM 100). Approx. 200-fold selective over CB1 receptors. Active in vivo, reducing spasticity in a murine model of multiple sclerosis. JWH 133 available as a solid.Tocrisolve Control also available. Tocris Bioscience 1783, 1343
      Potent CB2 selective agonist (Ki = 3.4 nM). Approx. 200-fold selective over CB1 receptors. Active in vivo, reducing spasticity in a murine model of multiple sclerosis. Activity also enhances the relea se of IL-10 by LPS/IFN-?-stimulated macrophages and results in downregulation of the IL-12 subunit p40. Also available in water soluble emulsion (Cat. No. 1783). Tocris Bioscience 1783, 1343
      Potent CB2 selective agonist (Ki = 3.4 nM). Approx. 200-fold selective over CB1 receptors. Active in vivo, reducing spasticity in a murine model of multiple sclerosis. Activity also enhances the release of IL-10 by LPS/IFN-?-stimulated macrophages and results in downregulation of the IL-12 subunit p40. Also available in water soluble emulsion (Cat. No. 1783). Tocris Bioscience 1783, 1343
      Potent CB2 selective agonist (Ki = 3.4 nM). Approx. 200-fold selective over CB1 receptors. Active in vivo, reducing spasticity in a murine model of multiple sclerosis. Activity also enhances the release of IL-10 by LPS/IFN-gamma-stimulated macrophages and results in downregulation of the IL-12 subunit p40. Also available in water soluble emulsion (Cat. No. 1783). Tocris Bioscience 1783, 1343
      Potent CB2 selective agonist (Ki = 3.4 nM). Approx. 200-fold selective over CB1 receptors. Active in vivo, reducing spasticity in a murine model of multiple sclerosis. Activity also enhances the release of IL-10 by LPS/IFN-gamma-stimulated macrophages and results in downregulation of the IL-12 subunit p40. Water Soluble Emulsion also available. Tocris Bioscience 1783, 1343
      Potent, selective CB2 agonist Tocris Bioscience 1783, 1343
      Potent, selective CB2 agonist (in water-soluble emulsion) Tocris Bioscience 1783, 1343

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-006  (Modified Grain method)
    Subcooled liquid VP: 3.86E-005 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):  0.0006206
       log Kow used: 8.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00051321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-003  atm-m3/mole
   Group Method:   1.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.46  (KowWin est)
  Log Kaw used:  -0.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4175
   Biowin2 (Non-Linear Model)     :   0.1141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9514  (months      )
   Biowin4 (Primary Survey Model) :   3.0986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2872
   Biowin6 (MITI Non-Linear Model):   0.0828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7216
 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):  0.00515 Pa (3.86E-005 mm Hg)
  Log Koa (Koawin est  ): 9.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000583 
       Octanol/air (Koa) model:  0.000555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0206 
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  0.0425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.5681 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.928E+005
      Log Koc:  5.693 

 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 = 2.813 (BCF = 649.6)
       log Kow used: 8.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.476  hours
    Half-Life from Model Lake :      175.2  hours   (7.302 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00466         0.454        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.66e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement