ChemSpider 2D Image | (4aR,8R,10R,10aR,10bS)-10-Hydroxy-4a,8,10b-trimethyl-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-1-one | C16H22O3

(4aR,8R,10R,10aR,10bS)-10-Hydroxy-4a,8,10b-trimethyl-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-1-one

  • Molecular FormulaC16H22O3
  • Average mass262.344 Da
  • Monoisotopic mass262.156891 Da
  • ChemSpider ID157670

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aR,8R,10R,10aR,10bS)-10-Hydroxy-4a,8,10b-trimethyl-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-1-on [German] [ACD/IUPAC Name]
(4aR,8R,10R,10aR,10bS)-10-Hydroxy-4a,8,10b-trimethyl-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-1-one [ACD/IUPAC Name]
(4aR,8R,10R,10aR,10bS)-10-Hydroxy-4a,8,10b-triméthyl-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromén-1-one [French] [ACD/IUPAC Name]
1H-Naphtho(2,1-b)pyran-1-one, 2,3,4a,8,9,10,10a,10b-octahydro-10-hydroxy-4a,8,10b-trimethyl-, (4aR,8R,10R,10aR,10bS)-rel-(-)-
1H-Naphtho[2,1-b]pyran-1-one, 2,3,4a,8,9,10,10a,10b-octahydro-10-hydroxy-4a,8,10b-trimethyl-, (4aR,8R,10R,10aR,10bS)- [ACD/Index Name]
(4AR,8R,10R,10AR,10BS)-10-HYDROXY-4A,8,10B-TRIMETHYL-1H,2H,3H,4AH,8H,9H,10H,10AH,10BH-NAPHTHO[2,1-B]PYRAN-1-ONE
(4AR,8R,10R,10AR,10BS)-10-HYDROXY-4A,8,10B-TRIMETHYL-2H,3H,8H,9H,10H,10AH-NAPHTHO[2,1-B]PYRAN-1-ONE
1H-NAPHTHO[2,1-B]PYRAN-1-ONE,2,3,4A,8,9,10,- 10A,10B-OCTAHYDRO-10-HYDROXY-4A,8,10BTRIMETHYL-
59684-36-5 [RN]
versiol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±6.0 kJ/mol
Flash Point: 152.5±22.2 °C
Index of Refraction: 1.559
Molar Refractivity: 72.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.23
ACD/KOC (pH 5.5): 360.76
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.23
ACD/KOC (pH 7.4): 360.76
Polar Surface Area: 47 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 225.8±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  5614
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2790 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.579E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -8.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0730
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4635
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0497
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 10.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.3633 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.66
      Log Koc:  1.315 

 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 = 0.261 (BCF = 1.823)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.342E+007  hours   (9.756E+005 days)
    Half-Life from Model Lake : 2.554E+008  hours   (1.064E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000804        0.459        1000       
   Water     37.5            900          1000       
   Soil      62.4            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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