ChemSpider 2D Image | (6aR,10aR)-6,6,9-Trimethyl-3-(2-methyl-2-pentanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene | C22H32O

(6aR,10aR)-6,6,9-Trimethyl-3-(2-methyl-2-pentanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene

  • 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
6H-Dibenzo[b,d]pyran, 3-(1,1-dimethylbutyl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-, (6aR,10aR)- [ACD/Index Name]
(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
(6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-6H-dibenzo[b,d]pyran
(6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

      Soluble in DMSO and Ethanol Axon Medchem 1418
      Soluble to 100 mM in ethanol and to 50 mM in DMSO Tocris Bioscience 1343
      Soluble to 100 mM in ethanol and to 50 mM in DMSO with gentle warming Tocris Bioscience 1783, 1343
  • 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




                    

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