ChemSpider 2D Image | suberitenone B | C27H42O5

suberitenone B

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID8224811

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(6β,13β)-13-Hydroxy-13-[(1S,2R)-2-hydroxy-4-methyl-5-oxo-3-cyclohexen-1-yl]-8-methylpodocarpan-6-yl acetate [ACD/IUPAC Name]
(6β,13β)-13-Hydroxy-13-[(1S,2R)-2-hydroxy-4-methyl-5-oxo-3-cyclohexen-1-yl]-8-methylpodocarpan-6-yl-acetat [German] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 5-[(2R,4aS,4bR,8aS,9R,10aS)-9-(acetyloxy)tetradecahydro-2-hydroxy-4b,8,8,10a-tetramethyl-2-phenanthrenyl]-4-hydroxy-2-methyl-, (4R,5S)- [ACD/Index Name]
Acétate de (6β,13β)-13-hydroxy-13-[(1S,2R)-2-hydroxy-4-méthyl-5-oxo-3-cyclohexén-1-yl]-8-méthylpodocarpan-6-yle [French] [ACD/IUPAC Name]
suberitenone B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 177.4±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3454.58
ACD/KOC (pH 5.5): 11868.01
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3454.58
ACD/KOC (pH 7.4): 11868.00
Polar Surface Area: 84 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 388.0±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-014  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.07089
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34057 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 :   1.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.275E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -10.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1389
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6414  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5052
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9019
 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):  1.36E-009 Pa (1.02E-011 mm Hg)
  Log Koa (Koawin est  ): 15.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+003 
       Octanol/air (Koa) model:  440 
   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 = 151.6266 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 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    :  713.9
      Log Koc:  2.854 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.217 (BCF = 1647)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.365E+008  hours   (3.069E+007 days)
    Half-Life from Model Lake : 8.035E+009  hours   (3.348E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.0085          1.16         1000       
   Water     4.01            4.32e+003    1000       
   Soil      72.2            8.64e+003    1000       
   Sediment  23.8            3.89e+004    0          
     Persistence Time: 6.06e+003 hr

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