ChemSpider 2D Image | 2-{[(1R,2S,4aS,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,4-benzoquinone | C21H28O2


  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID65157
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-[[(1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]methyl]- [ACD/Index Name]
2-{[(1R,2S,4aS,8aS)-1,2,4a,5-Tétraméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]méthyl}-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-{[(1R,2S,4aS,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,4-benzoquinone [ACD/IUPAC Name]
2-{[(1R,2S,4aS,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]methyl}-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2-((1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-, (1R-(1-α,2-β,4a-β,8a-α))-
55303-99-6 [RN]

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

AIDS000051 [DBID]
AIDS-000051 [DBID]
BRN 1991429 [DBID]
NSC 607774 [DBID]
NSC607774 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 150.9±18.8 °C
Index of Refraction: 1.526
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 20834.44
ACD/KOC (pH 5.5): 42950.71
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20834.44
ACD/KOC (pH 7.4): 42950.71
Polar Surface Area: 34 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 300.5±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-005 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):  0.04937
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.664E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -6.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2446
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0395  (months      )
   Biowin4 (Primary Survey Model) :   3.0456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3329
   Biowin6 (MITI Non-Linear Model):   0.0617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6037
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 12.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.5210 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.706250 E-17 cm3/molecule-sec
      Half-Life =     0.132 Days (at 7E11 mol/cm3)
      Half-Life =      3.159 Hrs
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7160
      Log Koc:  3.855 

 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 = 4.099 (BCF = 1.256e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.073E+004  hours   (2114 days)
    Half-Life from Model Lake : 5.536E+005  hours   (2.307E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.0119          1.32         1000       
   Water     2.31            1.44e+003    1000       
   Soil      37.2            2.88e+003    1000       
   Sediment  60.5            1.3e+004     0          
     Persistence Time: 4.32e+003 hr


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