ChemSpider 2D Image | (1S,3R,4R)-?5-tetrahydrocannabinol | C21H30O2

(1S,3R,4R)-?5-tetrahydrocannabinol

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID8489034

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,3R,4R)-?5-tetrahydrocannabinol
(6aR,9S,10aR)-6,6,9-Trimethyl-3-pentyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6aR,9S,10aR)-6,6,9-Trimethyl-3-pentyl-6a,9,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6aR,9S,10aR)-6,6,9-Triméthyl-3-pentyl-6a,9,10,10a-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
162678-94-6 [RN]
6H-Dibenzo[b,d]pyran-1-ol, 6a,9,10,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, (6aR,9S,10aR)- [ACD/Index Name]
6a,9,10,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol
δ5-TETRAHYDROCANNABINOL, (1S,3R,4R)-
δ7-tetrahydrocannabinol
δ-7-tetrahydrocannabinol
More...

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

SSA668ROQJ [DBID]
UNII:SSA668ROQJ [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 380.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 142.5±22.1 °C
Index of Refraction: 1.525
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: 7.51
ACD/LogD (pH 5.5): 7.17
ACD/BCF (pH 5.5): 165464.09
ACD/KOC (pH 5.5): 189286.30
ACD/LogD (pH 7.4): 7.17
ACD/BCF (pH 7.4): 164861.48
ACD/KOC (pH 7.4): 188596.94
Polar Surface Area: 29 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 311.7±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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.01609
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013029 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -5.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.542
      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)    :   0.2615
   Biowin6 (MITI Non-Linear Model):   0.0715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3796
 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):  0.000173 Pa (1.3E-006 mm Hg)
  Log Koa (Koawin est  ): 12.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.385 
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.0363 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.698 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.483 (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 = 4.169 (BCF = 1.475e+004)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5018  hours   (209.1 days)
    Half-Life from Model Lake : 5.489E+004  hours   (2287 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00842         0.552        1000       
   Water     1.98            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement