ChemSpider 2D Image | (6aR,10aR)-3-Ethyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol | C18H24O2

(6aR,10aR)-3-Ethyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol

  • Molecular FormulaC18H24O2
  • Average mass272.382 Da
  • Monoisotopic mass272.177643 Da
  • ChemSpider ID4954927
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aR,10aR)-3-Ethyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6aR,10aR)-3-Ethyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6aR,10aR)-3-Éthyl-6,6,9-triméthyl-6a,7,10,10a-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6H-Dibenzo(b,d)pyran-1-ol, 3-ethyl-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-, (6aR-trans)-
6H-Dibenzo[b,d]pyran-1-ol, 3-ethyl-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-, (6aR,10aR)- [ACD/Index Name]
(6AR,10AR)-3-ETHYL-6,6,9-TRIMETHYL-6AH,7H,10H,10AH-BENZO[C]ISOCHROMEN-1-OL
(6AR,10AR)-3-ETHYL-6,6,9-TRIMETHYL-6H,6AH,7H,10H,10AH-BENZO[C]ISOCHROMEN-1-OL
51768-58-2 [RN]
Ethyl-δ-8-tetrahydrocannabinol
Ethyl-δ-8-thc

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

Density: 1.0±0.1 g/cm3
Boiling Point: 337.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 126.1±22.1 °C
Index of Refraction: 1.540
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9905.18
ACD/KOC (pH 5.5): 25224.45
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9866.00
ACD/KOC (pH 7.4): 25124.66
Polar Surface Area: 29 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 260.2±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-007  (Modified Grain method)
    Subcooled liquid VP: 9.25E-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):  0.3962
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   7.22E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.206E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7910
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2337  (months      )
   Biowin4 (Primary Survey Model) :   3.2811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2396
   Biowin6 (MITI Non-Linear Model):   0.0911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2258
 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):  0.00123 Pa (9.25E-006 mm Hg)
  Log Koa (Koawin est  ): 11.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00243 
       Octanol/air (Koa) model:  0.076 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0808 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.7345 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.272 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): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.751E+004
      Log Koc:  4.989 

 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 = 4.016 (BCF = 1.037e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.339E+004  hours   (557.7 days)
    Half-Life from Model Lake : 1.462E+005  hours   (6090 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.00434         0.364        1000       
   Water     2.67            1.44e+003    1000       
   Soil      35.7            2.88e+003    1000       
   Sediment  61.6            1.3e+004     0          
     Persistence Time: 3.94e+003 hr




                    

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