ChemSpider 2D Image | (5aS,9aS)-6-{2-[(2R,3S,6S)-8-Hydroxy-2,3,9,9-tetramethyl-7,10-dioxatricyclo[6.2.2.0~1,6~]dodec-2-yl]ethyl}-2,2,5a,7-tetramethyl-4,5,5a,8,9,9a-hexahydro-1-benzoxepin-3(2H)-one | C30H48O5

(5aS,9aS)-6-{2-[(2R,3S,6S)-8-Hydroxy-2,3,9,9-tetramethyl-7,10-dioxatricyclo[6.2.2.01,6]dodec-2-yl]ethyl}-2,2,5a,7-tetramethyl-4,5,5a,8,9,9a-hexahydro-1-benzoxepin-3(2H)-one

  • Molecular FormulaC30H48O5
  • Average mass488.699 Da
  • Monoisotopic mass488.350189 Da
  • ChemSpider ID10245778

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(5aS,9aS)-6-{2-[(2R,3S,6S)-8-Hydroxy-2,3,9,9-tetramethyl-7,10-dioxatricyclo[6.2.2.01,6]dodec-2-yl]ethyl}-2,2,5a,7-tetramethyl-4,5,5a,8,9,9a-hexahydro-1-benzoxepin-3(2H)-on [German] [ACD/IUPAC Name]
(5aS,9aS)-6-{2-[(2R,3S,6S)-8-Hydroxy-2,3,9,9-tetramethyl-7,10-dioxatricyclo[6.2.2.01,6]dodec-2-yl]ethyl}-2,2,5a,7-tetramethyl-4,5,5a,8,9,9a-hexahydro-1-benzoxepin-3(2H)-one [ACD/IUPAC Name]
(5aS,9aS)-6-{2-[(2R,3S,6S)-8-Hydroxy-2,3,9,9-tétraméthyl-7,10-dioxatricyclo[6.2.2.01,6]dodéc-2-yl]éthyl}-2,2,5a,7-tétraméthyl-4,5,5a,8,9,9a-hexahydro-1-benzoxépin-3(2H)-one [French] [ACD/IUPAC Name]
1-Benzoxepin-3(2H)-one, 6-[2-[(5R,6S,8aS)-hexahydro-2-hydroxy-3,3,5,6-tetramethyl-5H-2,4a-ethano-1,4-benzodioxin-5-yl]ethyl]-4,5,5a,8,9,9a-hexahydro-2,2,5a,7-tetramethyl-, (5aS,9aS)- [ACD/Index Name]
233607-69-7 [RN]
sodwanone O

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.3±6.0 kJ/mol
Flash Point: 179.1±23.6 °C
Index of Refraction: 1.543
Molar Refractivity: 137.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 47033.90
ACD/KOC (pH 5.5): 76929.71
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 47033.64
ACD/KOC (pH 7.4): 76929.29
Polar Surface Area: 65 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 434.8±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 2.34E-011 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):  0.001704
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.113E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -11.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6239
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7980  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1706  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0833
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7593
 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):  3.12E-009 Pa (2.34E-011 mm Hg)
  Log Koa (Koawin est  ): 18.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  962 
       Octanol/air (Koa) model:  2.36E+006 
   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 = 205.9083 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   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    :  422.4
      Log Koc:  2.626 

 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 = 4.444 (BCF = 2.783e+004)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.725E+010  hours   (1.135E+009 days)
    Half-Life from Model Lake : 2.973E+011  hours   (1.239E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00103         0.392        1000       
   Water     0.728           4.32e+003    1000       
   Soil      45.4            8.64e+003    1000       
   Sediment  53.9            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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