ChemSpider 2D Image | Δ9-THCP | C23H34O2

Δ9-THCP

  • Molecular FormulaC23H34O2
  • Average mass342.515 Da
  • Monoisotopic mass342.255890 Da
  • ChemSpider ID4955468
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aR,10aR)-3-Heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6aR,10aR)-3-Heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6aR,10aR)-3-Heptyl-6,6,9-triméthyl-6a,7,8,10a-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
54763-99-4 [RN]
6H-Dibenzo[b,d]pyran-1-ol, 3-heptyl-6a,7,8,10a-tetrahydro-6,6,9-trimethyl-, (6aR,10aR)- [ACD/Index Name]
Δ9-THCP
(6AR,10AR)-3-HEPTYL-6,6,9-TRIMETHYL-6AH,7H,8H,10AH-BENZO[C]ISOCHROMEN-1-OL
(6aR-trans)-3-heptyl-6a,7,8,10a-tetrahydro-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-1-ol
3-Heptyl-δ(1)-tetrahydrocannabinol
3-Heptyl-δ-1-thc
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 419.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 160.6±23.0 °C
Index of Refraction: 1.523
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.74
ACD/LogD (pH 5.5): 8.60
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1137431.75
ACD/LogD (pH 7.4): 8.60
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1132953.50
Polar Surface Area: 29 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 342.8±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) =  8.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.00123
       log Kow used: 8.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.741E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.58  (KowWin est)
  Log Kaw used:  -4.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8660
   Biowin2 (Non-Linear Model)     :   0.9293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2780
   Biowin6 (MITI Non-Linear Model):   0.1018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4136
 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):  3.64E-005 Pa (2.73E-007 mm Hg)
  Log Koa (Koawin est  ): 13.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0824 
       Octanol/air (Koa) model:  5.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.4658 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.725 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): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.081E+006
      Log Koc:  6.318 

 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 = 2.646 (BCF = 442.1)
       log Kow used: 8.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2522  hours   (105.1 days)
    Half-Life from Model Lake : 2.767E+004  hours   (1153 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00548         0.36         1000       
   Water     1.91            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr




                    

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