ChemSpider 2D Image | (-)-.DELTA.9-trans-Tetrahydrocannabinol | C21H30O2

(-)-δ9-trans-Tetrahydrocannabinol

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID15266
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



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

(-)-δ9-trans-Tetrahydrocannabinol
&δ;<sup>9</sup>-tetrahydrocannabinol
&δ;<sup>9</sup>-THC
(-)-trans-δ9-Tetrahydrocannabinol
(-)-trans-δ9-THC
(-)-δ 9-Tetrahydrocannabinol
(-)-δ9-Tetrahydrocannabinol
(-)-δ9-Tetrahydrocannabinol
(-)-δ9-THC
(-)-δ9-trans-Tetrahydrocannabinol
More...

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

DRG 0138 [DBID]
C06972 [DBID]
CCRIS 4726 [DBID]
D00306 [DBID]
DEA No. 7369 [DBID]
DEA No. 7370 [DBID]
DRG-0138 [DBID]
HSDB 6471 [DBID]
nchembio.86-comp3 [DBID]
NSC 134454 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      A04AD10 Wikidata Q190067
    • Chemical Class:

      A diterpenoid that is 6a,7,8,10a-tetrahydro-6<element>H</element>-benzo[<ital>c</ital>]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemother apy. ChEBI CHEBI:66964

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

Density: 1.0±0.1 g/cm3
Boiling Point: 390.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 149.3±22.1 °C
Index of Refraction: 1.529
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.68
ACD/LogD (pH 5.5): 7.25
ACD/BCF (pH 5.5): 191538.52
ACD/KOC (pH 5.5): 210188.50
ACD/LogD (pH 7.4): 7.25
ACD/BCF (pH 7.4): 190809.75
ACD/KOC (pH 7.4): 209388.77
Polar Surface Area: 29 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 309.7±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) =  7.60
    Log Kow (Exper. database match) =  6.97
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-008  (Modified Grain method)
    BP  (exp database):  200 @ 0.02 mm Hg deg C
    Subcooled liquid VP: 1.13E-006 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):  0.04284
       log Kow used: 6.97 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2800 mg/L (23 deg C)
        Exper. Ref:  NIH NTP Reports web-site

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02054 mg/L
    Wat Sol (Exper. database match) =  2800.00
       Exper. Ref:  NIH NTP Reports web-site

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.472E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (exp database)
  Log Kaw used:  -5.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8794
   Biowin2 (Non-Linear Model)     :   0.9514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2626
   Biowin6 (MITI Non-Linear Model):   0.0974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4656
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.6397 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.952 Min
   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): 0.516 (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 = 4.667 (BCF = 4.644e+004)
       log Kow used: 6.97 (expkow database)

 Volatilization from Water:
    Henry LC:  2.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4257  hours   (177.4 days)
    Half-Life from Model Lake : 4.659E+004  hours   (1941 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00569         0.362        1000       
   Water     2.17            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.01e+003 hr




                    

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