ChemSpider 2D Image | withaphysalin M | C28H34O7

withaphysalin M

  • Molecular FormulaC28H34O7
  • Average mass482.565 Da
  • Monoisotopic mass482.230438 Da
  • ChemSpider ID8272309
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aR,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-11-hydroxy-3,7b-dimethyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydrooxireno[4',4a']naphtho[2',1':4, 5]indeno[1,7a-c]furan-5,8(11H)-dion [German] [ACD/IUPAC Name]
(2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aR,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-11-hydroxy-3,7b-dimethyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydrooxireno[4',4a']naphtho[2',1':4, 5]indeno[1,7a-c]furan-5,8(11H)-dione [ACD/IUPAC Name]
(2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aR,13bS)-3-[(2R)-4,5-Diméthyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-11-hydroxy-3,7b-diméthyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodécahydrooxiréno[4',4a']naphto[2',1':4,5 ]indéno[1,7a-c]furane-5,8(11H)-dione [French] [ACD/IUPAC Name]
5H-Oxireno[4',4a']naphth[2',1':4,5]indeno[1,7a-c]furan-5,8(11H)-dione, 3-[(2R)-3,6-dihydro-4,5-dimethyl-6-oxo-2H-pyran-2-yl]-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydro-11-hydroxy-3,7b-dimethyl-, (2 aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aR,13bS)- [ACD/Index Name]
withaphysalin M
(2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aR,13bS)-3-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-11-hydroxy-3,7b-dimethyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydrooxireno[4',4a']naphtho[2',1':4,5]indeno[1,7a-c]furan-5,8(11H)-dione
5H-oxireno[4',4a']naphth[2',1':4,5]indeno[1,7a-c]furan-5,8(11H)-dione, 3-[(2R)-3,6-dihydro-4,5-dimethyl-6-oxo-2H-pyran-2-yl]-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydro-11-hydroxy-3,7b-dimethyl-, (2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aR,13bS)-
rel-(17S,20R,22R)-5β,6β:18,20-diepoxy-4β-hydroxy-1,18-dioxowitha-2,24-dienolide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 732.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.0±6.0 kJ/mol
Flash Point: 247.5±26.4 °C
Index of Refraction: 1.617
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.45
ACD/KOC (pH 5.5): 343.03
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.45
ACD/KOC (pH 7.4): 343.03
Polar Surface Area: 102 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 353.6±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-017  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  212.6
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.615E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -15.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0514
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6935  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7342
   Biowin6 (MITI Non-Linear Model):   0.0731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5828
 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):  1.47E-012 Pa (1.1E-014 mm Hg)
  Log Koa (Koawin est  ): 16.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+006 
       Octanol/air (Koa) model:  1.23E+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 = 145.8921 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.196873 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.544 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    :  568.4
      Log Koc:  2.755 

 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 = 0.336 (BCF = 2.167)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+014  hours   (4.917E+012 days)
    Half-Life from Model Lake : 1.287E+015  hours   (5.364E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0072          0.424        1000       
   Water     43.5            4.32e+003    1000       
   Soil      56.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.5e+003 hr




                    

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