ChemSpider 2D Image | THC-O-ACETATE | C23H32O3

THC-O-ACETATE

  • Molecular FormulaC23H32O3
  • Average mass356.498 Da
  • Monoisotopic mass356.235138 Da
  • ChemSpider ID171383
  • 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-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl acetate [ACD/IUPAC Name]
(6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl-acetat [German] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, acetate, (6aR,10aR)- [ACD/Index Name]
Acétate de (6aR,10aR)-6,6,9-triméthyl-3-pentyl-6a,7,8,10a-tétrahydro-6H-benzo[c]chromén-1-yle [French] [ACD/IUPAC Name]
THC-O-ACETATE
(6AR,10AR)-6,6,9-TRIMETHYL-3-PENTYL-6H,6AH,7H,8H,10AH-BENZO[C]ISOCHROMEN-1-YL ACETATE
23132-17-4 [RN]
6H-Dibenzo(b,d)pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, acetate, (6aR-trans)-
6H-DIBENZO[B,D]PYRAN-1-OL,6A,7,8,10A-TETRAHYDRO-6,6,9-TRIMETHYL-3-PENTYL-, 1-ACETATE, (6AR,10AR)-
Acetic acid, tetrahydrocannabinol ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 422.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 179.8±23.3 °C
Index of Refraction: 1.513
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 357825.16
ACD/KOC (pH 5.5): 328768.75
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 357825.16
ACD/KOC (pH 7.4): 328768.75
Polar Surface Area: 36 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 348.9±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-007  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.001579
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00091995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.971E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -2.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9178
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4175
   Biowin6 (MITI Non-Linear Model):   0.1881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4540
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 10.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  0.00995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.8581 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 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): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.655E+005
      Log Koc:  5.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.198E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.697  days   
  Kb Half-Life at pH 7:      66.970  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.886 (BCF = 7685)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      41.13  hours   (1.714 days)
    Half-Life from Model Lake :        607  hours   (25.29 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  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       0.00689         0.446        1000       
   Water     1.96            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.08e+003 hr




                    

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