ChemSpider 2D Image | Cannabinol | C21H26O2

Cannabinol

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID2447

More details:



Featured data source



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

2887
3-Amyl-1-hydroxy-6,6,9-trimethyl-6H-dibenzo[b,d]pyran
5-17-04-00567 [Beilstein]
5-17-04-00567 (Beilstein Handbook Reference)
521-35-7 [RN]
6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
6,6,9-Triméthyl-3-pentyl-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6,6,9-Trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0237145 [DBID]
C07580 [DBID]
C6520_SIGMA [DBID]
C6888_SIGMA [DBID]
DivK1c_000972 [DBID]
HP8575000 [DBID]
IDI1_000972 [DBID]
KBio1_000972 [DBID]
LMPK02000025 [DBID]
NINDS_000972 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      thin platelets Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible withstrong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3130
      Cannabinoid receptor agonist; not psychoactive Tocris Bioscience 3130
      Cannabinoid Receptors Tocris Bioscience 3130
      CB2 and CB1 receptor agonist (Ki values are 126 and 211 nM respectively). Inhibits adenylyl cyclase (EC50 values are 120 and 261 nM for CB1 and CB2 receptors respectively) and suppresses immune cell f unction. Major constituent of cannabis; displays little or no psychotropic activity. Tocris Bioscience 3130
      CB2 and CB1 receptor agonist (Ki values are 126 and 211 nM respectively). Inhibits adenylyl cyclase (EC50 values are 120 and 261 nM for CB1 and CB2 receptors respectively) and suppresses immune cell function. Major constituent of cannabis; displays little or no psychotropic activity. Tocris Bioscience 3130
      Non-selective Cannabinoids Tocris Bioscience 3130
  • Gas Chromatography
    • Retention Index (Kovats):

      2582 (estimated with error: 89) NIST Spectra mainlib_352944, replib_247759, replib_312880, replib_334968, replib_378775, replib_125822
    • Retention Index (Normal Alkane):

      2495 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.6 m; Column type: Packed; Start T: 180 C; CAS no: 521357; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb WHP; Data type: Normal alkane RI; Authors: Gizella, P.; Szabolcs, N.; Peep, V.; Gyorgy, O.P.T., Kannabinoidok gazkromatografias vizsgalata tandem oszlopokon, Acta Pharm. Hung., 65, 1995, 63-67.) NIST Spectra nist ri
      2525 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 521357; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2535 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 521357; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2520 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 521357; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2516 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 200 C; CAS no: 521357; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb (80-100 mesh); Data type: Normal alkane RI; Authors: Lebbe, J.; Lafarge, J.-P.; Laplace, M., Utilization of gas chromatography in toxicological investigations. I. Characterization of Cannabis sativa, Annales des falsifications et de l'expertise chimique, 65(705), 1972, 410-417.) NIST Spectra nist ri
      2524.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; Start time: 1 min; CAS no: 521357; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tienpont, B.; David, F.; Stopforth, A.; Sandra, P., Comprehensive Profiling of Drugs of Abuse in Biological Fluids by Stir-Bar Sorptive Extraction-Thermal Desorption-Capillary Gas Chromatography-Mass Spectrometry, LCGC Europe, , 2003, 2-10.) NIST Spectra nist ri
    • Retention Index (Linear):

      2538 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 521357; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      2612 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 521357; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 212.7±19.9 °C
Index of Refraction: 1.562
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.35
ACD/LogD (pH 5.5): 6.80
ACD/BCF (pH 5.5): 86417.77
ACD/KOC (pH 5.5): 118900.68
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 85565.30
ACD/KOC (pH 7.4): 117727.79
Polar Surface Area: 29 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 292.6±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-008  (Modified Grain method)
    MP  (exp database):  77 deg C
    Subcooled liquid VP: 2.26E-007 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):  0.0021
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -6.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8813
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2920
   Biowin6 (MITI Non-Linear Model):   0.1095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6886
 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):  3.01E-005 Pa (2.26E-007 mm Hg)
  Log Koa (Koawin est  ): 13.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0996 
       Octanol/air (Koa) model:  16.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5190 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.118E+005
      Log Koc:  5.787 

 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 = 4.493 (BCF = 3.11e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+005  hours   (6910 days)
    Half-Life from Model Lake : 1.809E+006  hours   (7.539E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0114          1.24         1000       
   Water     1.91            900          1000       
   Soil      33.5            1.8e+003     1000       
   Sediment  64.6            8.1e+003     0          
     Persistence Time: 3.38e+003 hr




                    

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