ChemSpider 2D Image | .DELTA.3-TETRAHYDROCANNABINOL, (R)- | C21H30O2

δ3-TETRAHYDROCANNABINOL, (R)-

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID8037354

More details:






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

6,6,9-Trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
6,6,9-Trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
6,6,9-Triméthyl-3-pentyl-7,8,9,10-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6,6,9-Trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-dibenzo(b,d)pyran-1-ol
6H-Dibenzo[b,d]pyran-1-ol, 7,8,9,10-tetrahydro-6,6,9-trimethyl-3-pentyl- [ACD/Index Name]
δ3-TETRAHYDROCANNABINOL, (R)-
δ3-TETRAHYDROCANNABINOL, (S)-
7663-50-5 [RN]
95720-01-7 [RN]
95720-02-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EZP9408TXD [DBID]
PYI73UAY3K [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 440.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 184.8±23.0 °C
Index of Refraction: 1.558
Molar Refractivity: 94.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.46
ACD/LogD (pH 5.5): 7.59
ACD/BCF (pH 5.5): 346916.56
ACD/KOC (pH 5.5): 321560.88
ACD/LogD (pH 7.4): 7.59
ACD/BCF (pH 7.4): 346269.25
ACD/KOC (pH 7.4): 320960.88
Polar Surface Area: 29 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 294.2±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) =  7.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-008  (Modified Grain method)
    Subcooled liquid VP: 9.78E-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):  0.009661
       log Kow used: 7.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03238 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.73  (KowWin est)
  Log Kaw used:  -5.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8247
   Biowin2 (Non-Linear Model)     :   0.9167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2859
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4307
 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):  0.00013 Pa (9.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  2.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.454 
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.1960 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.828 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.551 (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 = 3.813 (BCF = 6508)
       log Kow used: 7.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7693  hours   (320.5 days)
    Half-Life from Model Lake : 8.407E+004  hours   (3503 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       0.00344         0.223        1000       
   Water     1.95            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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