ChemSpider 2D Image | (4aR)-8-Hydroxy-1,1,4a,6-tetramethyl-5-{2-[(5aS,6S,7S,9aS)-2,2,5a-trimethyl-3-oxooctahydro-6H-spiro[1-benzoxepine-7,2'-oxiran]-6-yl]ethyl}-4,4a-dihydro-2,7(1H,3H)-naphthalenedione | C30H42O6

(4aR)-8-Hydroxy-1,1,4a,6-tetramethyl-5-{2-[(5aS,6S,7S,9aS)-2,2,5a-trimethyl-3-oxooctahydro-6H-spiro[1-benzoxepine-7,2'-oxiran]-6-yl]ethyl}-4,4a-dihydro-2,7(1H,3H)-naphthalenedione

  • Molecular FormulaC30H42O6
  • Average mass498.651 Da
  • Monoisotopic mass498.298126 Da
  • ChemSpider ID157836
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(4aR)-8-Hydroxy-1,1,4a,6-tétraméthyl-5-{2-[(5aS,6S,7S,9aS)-2,2,5a-triméthyl-3-oxooctahydro-6H-spiro[1-benzoxepine-7,2'-oxiran]-6-yl]éthyl}-4,4a-dihydro-2,7(1H,3H)-naphtalènedione [French] [ACD/IUPAC Name]
(4aR)-8-Hydroxy-1,1,4a,6-tetramethyl-5-{2-[(5aS,6S,7S,9aS)-2,2,5a-trimethyl-3-oxooctahydro-6H-spiro[1-benzoxepine-7,2'-oxiran]-6-yl]ethyl}-4,4a-dihydro-2,7(1H,3H)-naphthalenedione [ACD/IUPAC Name]
(4aR)-8-Hydroxy-1,1,4a,6-tetramethyl-5-{2-[(5aS,6S,7S,9aS)-2,2,5a-trimethyl-3-oxooctahydro-6H-spiro[1-benzoxepine-7,2'-oxiran]-6-yl]ethyl}-4,4a-dihydro-2,7(1H,3H)-naphthalindion [German] [ACD/IUPAC Name]
2,7(1H,3H)-Naphthalenedione, 4,4a-dihydro-8-hydroxy-1,1,4a,6-tetramethyl-5-[2-[(5aS,6S,7S,9aS)-octahydro-2,2,5a-trimethyl-3-oxospiro[1-benzoxepin-7(6H),2'-oxiran]-6-yl]ethyl]-, (4aR)- [ACD/Index Name]
(4aR)-5-{2-[(5aS,6S,7S,9aS)-2,2,5a-trimethyl-3-oxo-octahydro-2H-spiro[1-benzoxepine-7,2'-oxirane]-6-yl]ethyl}-8-hydroxy-1,1,4a,6-tetramethyl-1,2,3,4,4a,7-hexahydronaphthalene-2,7-dione
(4aR)-8-hydroxy-1,1,4a,6-tetramethyl-5-{2-[(5aS,6S,7S,9aS)-2,2,5a-trimethyl-3-oxooctahydro-6H-spiro[1-benzoxepine-7,2'-oxiran]-6-yl]ethyl}-4,4a-dihydronaphthalene-2,7(1H,3H)-dione
172854-77-2 [RN]
2,7(1H,3H)-NAPHTHALENEDIONE,4,4A-DIHYDRO-8-HYDROXY-1,1,4A,6-TETRAMETHYL-5-[2-[(2'R,5AR,6R,9AR)-2,3,4,5,5A,8,9,9A-OCTAHYDRO-2,2,5A-TRIMETHYL-3-OXOSPIRO[1-BENZOXEPIN-7(6H),2'-OXIRAN]-6-YL]ETHYL]-,(4AS)-REL-(-)- (9CI)
Sodwanone G

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

Density: 1.2±0.1 g/cm3
Boiling Point: 652.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±6.0 kJ/mol
Flash Point: 209.4±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 135.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.24
ACD/KOC (pH 5.5): 2219.55
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 295.15
ACD/KOC (pH 7.4): 1971.76
Polar Surface Area: 93 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 414.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-016  (Modified Grain method)
    Subcooled liquid VP: 6.99E-014 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):  0.2279
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.837E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -12.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9250
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1118  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4044  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6587
 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):  9.32E-012 Pa (6.99E-014 mm Hg)
  Log Koa (Koawin est  ): 16.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+005 
       Octanol/air (Koa) model:  3.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.9870 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.825000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.989 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.8
      Log Koc:  2.600 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.966E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.757  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.461 (BCF = 289)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.637E+010  hours   (2.765E+009 days)
    Half-Life from Model Lake :  7.24E+011  hours   (3.017E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00966         1            1000       
   Water     6.21            4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  3.55            3.89e+004    0          
     Persistence Time: 4.68e+003 hr




                    

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