ChemSpider 2D Image | Sphaeropsidin D | C20H26O6

Sphaeropsidin D

  • Molecular FormulaC20H26O6
  • Average mass362.417 Da
  • Monoisotopic mass362.172943 Da
  • ChemSpider ID552498
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(5β,6β,9β,11β)-6,9,11-Trihydroxy-6,20-epoxypimara-8(14),15-dien-7,20-dion [German] [ACD/IUPAC Name]
(5β,6β,9β,11β)-6,9,11-Trihydroxy-6,20-epoxypimara-8(14),15-diene-7,20-dione [ACD/IUPAC Name]
(5β,6β,9β,11β)-6,9,11-Trihydroxy-6,20-époxypimara-8(14),15-diène-7,20-dione [French] [ACD/IUPAC Name]
9H-10,4a-(Epoxymethano)phenanthrene-9,12-dione, 7-ethenyl-1,2,3,4,4b,5,6,7,10,10a-decahydro-4b,5,10-trihydroxy-1,1,7-trimethyl-, (4aR,4bR,5R,7R,10S,10aS)- [ACD/Index Name]
Sphaeropsidin D
(5ξ,6β,11α,13α)-6,9,11-Trihydroxy-6,20-epoxypimara-8(14),15-diene-7,20-dione [ACD/IUPAC Name]
9H-10,4a-(Epoxymethano)phenanthrene-9,12-dione, 7-ethenyl-1,2,3,4,4b,5,6,7,10,10a-decahydro-4b,5,10-trihydroxy-1,1,7-trimethyl-, (4aR,4bR,5R,7R,10S)- [ACD/Index Name]
9α,11α-dihydroxy-7-oxopimara-8(14),15-dien-20-oic acid 6,20-lactone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 578.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.4±6.0 kJ/mol
Flash Point: 206.1±23.6 °C
Index of Refraction: 1.612
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.35
ACD/KOC (pH 5.5): 222.35
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.62
ACD/KOC (pH 7.4): 210.29
Polar Surface Area: 104 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 266.1±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-014  (Modified Grain method)
    Subcooled liquid VP: 5.98E-012 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):  29.78
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.943E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -8.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0049
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6154  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7244
   Biowin6 (MITI Non-Linear Model):   0.3103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8563
 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):  7.97E-010 Pa (5.98E-012 mm Hg)
  Log Koa (Koawin est  ): 10.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+003 
       Octanol/air (Koa) model:  0.0135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.519 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1463 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 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    :  22.38
      Log Koc:  1.350 

 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 = 1.322 (BCF = 21)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.866E+006  hours   (2.444E+005 days)
    Half-Life from Model Lake :   6.4E+007  hours   (2.667E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0243          1.67         1000       
   Water     13.7            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  0.162           3.89e+004    0          
     Persistence Time: 3.02e+003 hr




                    

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