ChemSpider 2D Image | (6aR,10aR)-1-Methoxy-6,6-dimethyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9H-benzo[c]chromen-9-one | C21H30O3

(6aR,10aR)-1-Methoxy-6,6-dimethyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9H-benzo[c]chromen-9-one

  • Molecular FormulaC21H30O3
  • Average mass330.461 Da
  • Monoisotopic mass330.219482 Da
  • ChemSpider ID112187

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aR,10aR)-1-Methoxy-6,6-dimethyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9H-benzo[c]chromen-9-on [German] [ACD/IUPAC Name]
(6aR,10aR)-1-Methoxy-6,6-dimethyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9H-benzo[c]chromen-9-one [ACD/IUPAC Name]
(6aR,10aR)-1-Méthoxy-6,6-diméthyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9H-benzo[c]chromén-9-one [French] [ACD/IUPAC Name]
9H-Dibenzo[b,d]pyran-9-one, 6,6a,7,8,10,10a-hexahydro-1-methoxy-6,6-dimethyl-3-pentyl-, (6aR,10aR)- [ACD/Index Name]
(6AR,10AR)-1-METHOXY-6,6-DIMETHYL-3-PENTYL-6AH,7H,8H,10H,10AH-BENZO[C]ISOCHROMEN-9-ONE
(6AR,10AR)-1-METHOXY-6,6-DIMETHYL-3-PENTYL-6H,6AH,7H,8H,9H,10H,10AH-BENZO[C]ISOCHROMEN-9-ONE
135415-65-5 [RN]
9H-Dibenzo(b,d)pyran-9-one, 6,6a,7,8,10,10a-hexahydro-1-methoxy-6,6-dimethyl-3-pentyl-, trans-(±)-
9-Kcme
9-Keto-cannabinoid methyl ether

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 437.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 210.1±15.1 °C
Index of Refraction: 1.512
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10822.74
ACD/KOC (pH 5.5): 26876.18
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10822.74
ACD/KOC (pH 7.4): 26876.18
Polar Surface Area: 36 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 320.5±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-007  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  0.09461
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-008  atm-m3/mole
   Group Method:   2.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.159E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -5.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8947
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4773
   Biowin6 (MITI Non-Linear Model):   0.3074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8067
 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):  0.000435 Pa (3.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  0.094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.8550 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.52E+004
      Log Koc:  4.182 

 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 = 3.748 (BCF = 5599)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4670  hours   (194.6 days)
    Half-Life from Model Lake :  5.11E+004  hours   (2129 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.0229          1.1          1000       
   Water     5.22            900          1000       
   Soil      39.8            1.8e+003     1000       
   Sediment  55              8.1e+003     0          
     Persistence Time: 2.22e+003 hr

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