ChemSpider 2D Image | (4aR,6R,7R,8R,8aR)-6-Hydroxy-8-(3-hydroxy-3-methyl-4-penten-1-yl)-4,4a,7,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone | C20H32O3

(4aR,6R,7R,8R,8aR)-6-Hydroxy-8-(3-hydroxy-3-methyl-4-penten-1-yl)-4,4a,7,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID17463713

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(4aR,6R,7R,8R,8aR)-6-Hydroxy-8-(3-hydroxy-3-méthyl-4-pentén-1-yl)-4,4a,7,8-tétraméthyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphtalénone [French] [ACD/IUPAC Name]
(4aR,6R,7R,8R,8aR)-6-Hydroxy-8-(3-hydroxy-3-methyl-4-penten-1-yl)-4,4a,7,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone [ACD/IUPAC Name]
(4aR,6R,7R,8R,8aR)-6-Hydroxy-8-(3-hydroxy-3-methyl-4-penten-1-yl)-4,4a,7,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-6-hydroxy-8-(3-hydroxy-3-methyl-4-penten-1-yl)-4,4a,7,8-tetramethyl-, (4aR,6R,7R,8R,8aR)- [ACD/Index Name]
(4aR,6R,7R,8R,8aR)-6-hydroxy-8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
38748-31-1 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 445.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±6.0 kJ/mol
    Flash Point: 237.2±25.2 °C
    Index of Refraction: 1.508
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 165.84
    ACD/KOC (pH 5.5): 1350.40
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 165.84
    ACD/KOC (pH 7.4): 1350.40
    Polar Surface Area: 58 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 312.6±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 2.7E-008 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):  1.436
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.995E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -7.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2087
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9921  (months      )
   Biowin4 (Primary Survey Model) :   3.0323  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4429
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1874
 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):  3.6E-006 Pa (2.7E-008 mm Hg)
  Log Koa (Koawin est  ): 12.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.6521 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.23
      Log Koc:  1.899 

 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 = 2.737 (BCF = 545.3)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+006  hours   (6.657E+004 days)
    Half-Life from Model Lake : 1.743E+007  hours   (7.263E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.0294          1.7          1000       
   Water     10.6            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  9.54            1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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