ChemSpider 2D Image | (2alpha,5alpha,9alpha,10beta)-5-Hydroxy-13-oxotaxa-4(20),11-diene-2,9,10-triyl triacetate | C26H36O8

(2α,5α,9α,10β)-5-Hydroxy-13-oxotaxa-4(20),11-diene-2,9,10-triyl triacetate

  • Molecular FormulaC26H36O8
  • Average mass476.559 Da
  • Monoisotopic mass476.241028 Da
  • ChemSpider ID9256430

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2α,5α,9α,10β)-5-Hydroxy-13-oxotaxa-4(20),11-dien-2,9,10-triyl-triacetat [German] [ACD/IUPAC Name]
(2α,5α,9α,10β)-5-Hydroxy-13-oxotaxa-4(20),11-diene-2,9,10-triyl triacetate [ACD/IUPAC Name]
6,10-Methanobenzocyclodecen-8(2H)-one, 5,11,12-tris(acetyloxy)-1,3,4,4a,5,6,7,11,12,12a-decahydro-3-hydroxy-9,12a,13,13-tetramethyl-4-methylene-, (3S,4aR,5R,6R,11R,12R,12aR)- [ACD/Index Name]
Triacétate de (2α,5α,9α,10β)-5-hydroxy-13-oxotaxa-4(20),11-diène-2,9,10-triyle [French] [ACD/IUPAC Name]
Acetic acid (1R,2R,3R,5S,8R,9R,10R)-9,10-diacetoxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylene-13-oxo-tricyclo[9.3.1.0*3,8*]pentadec-11-en-2-yl ester
Taxinine A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 565.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.5±6.0 kJ/mol
Flash Point: 180.4±23.6 °C
Index of Refraction: 1.534
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.65
ACD/KOC (pH 5.5): 1520.04
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.65
ACD/KOC (pH 7.4): 1520.04
Polar Surface Area: 116 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 393.7±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  1.128
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6837 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 :   1.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.524E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -14.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8409
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8888
   Biowin6 (MITI Non-Linear Model):   0.2437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4033
 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):  6.95E-009 Pa (5.21E-011 mm Hg)
  Log Koa (Koawin est  ): 18.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  432 
       Octanol/air (Koa) model:  4.52E+005 
   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 = 190.9354 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.852 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    :  1731
      Log Koc:  3.238 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.721E-002  L/mol-sec
  Kb Half-Life at pH 8:      82.523  days   
  Kb Half-Life at pH 7:       2.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.422 (BCF = 264.1)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.578E+012  hours   (3.574E+011 days)
    Half-Life from Model Lake : 9.358E+013  hours   (3.899E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       2.62e-005       0.779        1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.88            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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