ChemSpider 2D Image | EXO-TETRAHYDROCANNABINOL | C21H30O2

EXO-TETRAHYDROCANNABINOL

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID146604

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aR,10aR)-6,6-Dimethyl-9-methylen-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6aR,10aR)-6,6-Dimethyl-9-methylene-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6aR,10aR)-6,6-Diméthyl-9-méthylène-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
(6aR,10aR)-6,6-dimethyl-9-methylidene-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol
27179-28-8 [RN]
6H-Dibenzo[b,d]pyran-1-ol, 6a,7,8,9,10,10a-hexahydro-6,6-dimethyl-9-methylene-3-pentyl-, (6aR,10aR)- [ACD/Index Name]
EXO-TETRAHYDROCANNABINOL
32794-91-5 [RN]
(1R,10R)-9,9-dimethyl-13-methylidene-5-pentyl-8-oxatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-3-ol
(6AR,10AR)-6,6-DIMETHYL-9-METHYLIDENE-3-PENTYL-6AH,7H,8H,10H,10AH-BENZO[C]ISOCHROMEN-1-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4D04V28WF1 [DBID]
UNII:4D04V28WF1 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 384.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 144.8±22.1 °C
Index of Refraction: 1.552
Molar Refractivity: 94.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 112706.52
ACD/KOC (pH 5.5): 143799.78
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 112321.58
ACD/KOC (pH 7.4): 143308.66
Polar Surface Area: 29 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 297.0±5.0 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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.01068
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-007  atm-m3/mole
   Group Method:   2.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.297E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -5.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.752
      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)    :   0.2881
   Biowin6 (MITI Non-Linear Model):   0.1213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5795
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  1.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.7013 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.034 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.467 (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 = 3.883 (BCF = 7647)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3533  hours   (147.2 days)
    Half-Life from Model Lake : 3.869E+004  hours   (1612 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0135          0.898        1000       
   Water     1.95            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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