ChemSpider 2D Image | 1-[(1S,2S,5R,7S)-1-{2-[(1S,2S,3S,6S,9S)-9-Hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.0~1,6~]dodec-2-yl]ethyl}-2,7-dimethyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl-3-pentanone | C30H50O5

1-[(1S,2S,5R,7S)-1-{2-[(1S,2S,3S,6S,9S)-9-Hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.01,6]dodec-2-yl]ethyl}-2,7-dimethyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl-3-pentanone

  • Molecular FormulaC30H50O5
  • Average mass490.715 Da
  • Monoisotopic mass490.365814 Da
  • ChemSpider ID10200244

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1-[(1S,2S,5R,7S)-1-{2-[(1S,2S,3S,6S,9S)-9-Hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.01,6]dodec-2-yl]ethyl}-2,7-dimethyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl-3-pentanon [German] [ACD/IUPAC Name]
1-[(1S,2S,5R,7S)-1-{2-[(1S,2S,3S,6S,9S)-9-Hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.01,6]dodec-2-yl]ethyl}-2,7-dimethyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl-3-pentanone [ACD/IUPAC Name]
1-[(1S,2S,5R,7S)-1-{2-[(1S,2S,3S,6S,9S)-9-Hydroxy-2,3,8,8-tétraméthyl-7,12-dioxatricyclo[7.2.1.01,6]dodéc-2-yl]éthyl}-2,7-diméthyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-méthyl-3-pentanone [French] [ACD/IUPAC Name]
3-Pentanone, 1-[(1S,2S,5R,7S)-2,7-dimethyl-1-[2-[(3S,5aS,6S,7S,9aS)-octahydro-3-hydroxy-2,2,6,7-tetramethyl-6H-3,5a-epoxy-1-benzoxepin-6-yl]ethyl]-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl- [ACD/Index Name]
1-[(1S,2S,5R,7S)-1-{2-[(3S,5aS,6S,7S,9aS)-3-hydroxy-2,2,6,7-tetramethyloctahydro-6H-3,5a-epoxy-1-benzoxepin-6-yl]ethyl}-2,7-dimethyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-methylpentan-3-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL507961/
Sodwanone I

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.9±6.0 kJ/mol
Flash Point: 174.2±20.8 °C
Index of Refraction: 1.533
Molar Refractivity: 137.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 15078.18
ACD/KOC (pH 5.5): 34076.09
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 15078.07
ACD/KOC (pH 7.4): 34075.82
Polar Surface Area: 65 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 443.0±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-010 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):  0.004824
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -12.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6249
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7935  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1677  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0985
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5937
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 19.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  5.75E+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 =  93.0969 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  455.4
      Log Koc:  2.658 

 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 = 4.476 (BCF = 2.994e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.371E+011  hours   (9.88E+009 days)
    Half-Life from Model Lake : 2.587E+012  hours   (1.078E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       4.95e-005       2.76         1000       
   Water     0.723           4.32e+003    1000       
   Soil      54.4            8.64e+003    1000       
   Sediment  44.9            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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