ChemSpider 2D Image | 1,1,3a-Trimethyl-6-pentyl-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-8-ol | C21H30O2

1,1,3a-Trimethyl-6-pentyl-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-8-ol

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID28407

More details:






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

1,1,3a-Trimethyl-6-pentyl-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-8-ol [ACD/IUPAC Name]
1,1,3a-Trimethyl-6-pentyl-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-8-ol [German] [ACD/IUPAC Name]
1,1,3a-Triméthyl-6-pentyl-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]indén-8-ol [French] [ACD/IUPAC Name]
1H-4-Oxabenzo[f]cyclobut[cd]inden-8-ol, 1a,2,3,3a,8b,8c-hexahydro-1,1,3a-trimethyl-6-pentyl- [ACD/Index Name]
(1aR-(1aα,3aα,8bα,8cα))-1a,2,3,3a,8b,8c-Hexahydro-1,1,3a-trimethyl-6-pentyl-1H-4-oxabenzo(f)cyclobut(cd)inden-8-ol
1H-4-Oxabenzo(f)cyclobut(cd)inden-8-ol, 1a-α,2,3,3a,8b-α,8c-α-hexahydro-1,1,3a-trimethyl-6-pentyl-
1H-4-Oxabenzo(f)cyclobut(cd)inden-8-ol, 1a-α,2,3,3a,8b-α,8c-α-hexahydro-1,1,3a-trimethyl-6-pentyl-
1H-4-Oxabenzo[f]cyclobut[cd]inden-8-ol, 1a,2,3,3a,8b,8c-hexahydro-1,1,3a-trimethyl-6-pentyl-, [1aR-(1aα,3aα,8bα,8cα)]-
21366-63-2 [RN]
cannabicyclol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 382.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 145.6±19.1 °C
Index of Refraction: 1.551
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 85152.66
ACD/KOC (pH 5.5): 117655.16
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 84908.80
ACD/KOC (pH 7.4): 117318.23
Polar Surface Area: 29 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 294.2±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) =  7.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-008  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  0.01636
       log Kow used: 7.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086283 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:   1.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.216E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.46  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6955
   Biowin2 (Non-Linear Model)     :   0.7776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2269  (months      )
   Biowin4 (Primary Survey Model) :   3.3360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3365
   Biowin6 (MITI Non-Linear Model):   0.1208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6868
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.0289 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.841E+005
      Log Koc:  5.766 

 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 = 4.180 (BCF = 1.515e+004)
       log Kow used: 7.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8443  hours   (351.8 days)
    Half-Life from Model Lake : 9.225E+004  hours   (3844 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       0.0117          1.21         1000       
   Water     1.45            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

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