ChemSpider 2D Image | (2alpha,5alpha,9alpha,10beta)-1,5,9-Trihydroxy-13-oxotaxa-4(20),11-diene-2,10-diyl diacetate | C24H34O8

(2α,5α,9α,10β)-1,5,9-Trihydroxy-13-oxotaxa-4(20),11-diene-2,10-diyl diacetate

  • Molecular FormulaC24H34O8
  • Average mass450.522 Da
  • Monoisotopic mass450.225372 Da
  • ChemSpider ID4475637

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2α,5α,9α,10β)-1,5,9-Trihydroxy-13-oxotaxa-4(20),11-dien-2,10-diyl-diacetat [German] [ACD/IUPAC Name]
(2α,5α,9α,10β)-1,5,9-Trihydroxy-13-oxotaxa-4(20),11-diene-2,10-diyl diacetate [ACD/IUPAC Name]
6,10-Methanobenzocyclodecen-8(2H)-one, 5,11-bis(acetyloxy)-1,3,4,4a,5,6,7,11,12,12a-decahydro-3,6,12-trihydroxy-9,12a,13,13-tetramethyl-4-methylene-, (3S,4aR,5S,6S,11R,12R,12aR)- [ACD/Index Name]
Diacétate de (2α,5α,9α,10β)-1,5,9-trihydroxy-13-oxotaxa-4(20),11-diène-2,10-diyle [French] [ACD/IUPAC Name]
Diacetyldecinnamoyltaxicin I

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.2±6.0 kJ/mol
Flash Point: 189.9±23.6 °C
Index of Refraction: 1.561
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.17
ACD/KOC (pH 5.5): 128.06
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.17
ACD/KOC (pH 7.4): 128.06
Polar Surface Area: 130 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 353.1±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  31.78
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1261.9 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 :   8.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -14.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6539
   Biowin2 (Non-Linear Model)     :   0.7995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1451  (months      )
   Biowin4 (Primary Survey Model) :   3.4320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8384
   Biowin6 (MITI Non-Linear Model):   0.2119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7365
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 16.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  6.4E+003 
   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 = 196.9155 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 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    :  14.81
      Log Koc:  1.170 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.203E-002  L/mol-sec
  Kb Half-Life at pH 8:      87.164  days   
  Kb Half-Life at pH 7:       2.386  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.804 (BCF = 6.363)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.487E+013  hours   (6.194E+011 days)
    Half-Life from Model Lake : 1.622E+014  hours   (6.757E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.000687        0.765        1000       
   Water     24.4            1.44e+003    1000       
   Soil      75.5            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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