ChemSpider 2D Image | sodwanone W | C30H50O4

sodwanone W

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID17214356

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1-[(1R,2S,5S,7S)-1-{2-[(3R,6R,7R,9aR)-3-Hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-2,7-dimethyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl-3-pentanon [German] [ACD/IUPAC Name]
1-[(1R,2S,5S,7S)-1-{2-[(3R,6R,7R,9aR)-3-Hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-2,7-dimethyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl-3-pentanone [ACD/IUPAC Name]
1-[(1R,2S,5S,7S)-1-{2-[(3R,6R,7R,9aR)-3-Hydroxy-2,2,6,7-tétraméthyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxépin-6-yl]éthyl}-2,7-diméthyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-méthyl-3-pentanone [French] [ACD/IUPAC Name]
3-Pentanone, 1-[(1R,2S,5S,7S)-2,7-dimethyl-1-[2-[(3R,6R,7R,9aR)-2,3,4,6,7,8,9,9a-octahydro-3-hydroxy-2,2,6,7-tetramethyl-1-benzoxepin-6-yl]ethyl]-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl- [ACD/Index Name]
sodwanone W
1-[(1R,2S,5S,7S)-1-{2-[(3R,6R,7R,9aR)-3-hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-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/CHEMBL490694/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.3±6.0 kJ/mol
Flash Point: 172.5±19.4 °C
Index of Refraction: 1.525
Molar Refractivity: 137.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32615.49
ACD/KOC (pH 5.5): 59196.10
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32615.49
ACD/KOC (pH 7.4): 59196.10
Polar Surface Area: 56 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 448.8±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-013  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.004577
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7433
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4217  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6368  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1694
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4493
 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):  1.33E-008 Pa (1E-010 mm Hg)
  Log Koa (Koawin est  ): 17.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  3.05E+004 
   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 = 168.8404 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  5139
      Log Koc:  3.711 

 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 = 4.589 (BCF = 3.881e+004)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.737E+008  hours   (3.641E+007 days)
    Half-Life from Model Lake : 9.532E+009  hours   (3.972E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00367         1.08         1000       
   Water     0.831           4.32e+003    1000       
   Soil      43.9            8.64e+003    1000       
   Sediment  55.2            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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