ChemSpider 2D Image | taxa-4(20),11-dien-5alpha-yl acetate | C22H34O2

taxa-4(20),11-dien-5α-yl acetate

  • Molecular FormulaC22H34O2
  • Average mass330.504 Da
  • Monoisotopic mass330.255890 Da
  • ChemSpider ID391699
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5α)-Taxa-4(20),11-dien-5-yl acetate [ACD/IUPAC Name]
(5α)-Taxa-4(20),11-dien-5-yl-acetat [German] [ACD/IUPAC Name]
6,10-Methanobenzocyclodecen-3-ol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, acetate, (3S,4aS,6S,12aR)- [ACD/Index Name]
Acétate de (5α)-taxa-4(20),11-dién-5-yle [French] [ACD/IUPAC Name]
Taxa-4(20),11(12)-dien-5α-yl acetate
taxa-4(20),11-dien-5α-yl acetate
214628-37-2 [RN]
TAXA-4(20),11(12)-DIEN-5A-YL ACETATE
taxa-4(20),11-dien-5-&α;-yl acetate
taxa-4(20),11-dien-5αyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C11896 [DBID]
  • Miscellaneous
    • Chemical Class:

      A taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by an acetoxy group at the 5<stereo>alpha</stereo> position. ChEBI CHEBI:30042

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

Density: 1.0±0.1 g/cm3
Boiling Point: 399.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 189.8±15.4 °C
Index of Refraction: 1.514
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 7.11
ACD/BCF (pH 5.5): 148888.81
ACD/KOC (pH 5.5): 175514.02
ACD/LogD (pH 7.4): 7.11
ACD/BCF (pH 7.4): 148888.81
ACD/KOC (pH 7.4): 175514.02
Polar Surface Area: 26 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 35.7±5.0 dyne/cm
Molar Volume: 327.5±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) =  7.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-006  (Modified Grain method)
    Subcooled liquid VP: 3.58E-005 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):  0.002091
       log Kow used: 7.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012853 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.136E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.72  (KowWin est)
  Log Kaw used:  -0.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3965
   Biowin2 (Non-Linear Model)     :   0.2589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1847  (months      )
   Biowin4 (Primary Survey Model) :   3.2930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3977
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9272
 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):  0.00477 Pa (3.58E-005 mm Hg)
  Log Koa (Koawin est  ): 8.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000628 
       Octanol/air (Koa) model:  8.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0222 
       Mackay model           :  0.0479 
       Octanol/air (Koa) model:  0.0071 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.8059 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.924995 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.351 Min
   Fraction sorbed to airborne particulates (phi): 0.035 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.618E+004
      Log Koc:  4.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.069E-002  L/mol-sec
  Kb Half-Life at pH 8:     261.386  days   
  Kb Half-Life at pH 7:       7.156  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.830 (BCF = 6768)
       log Kow used: 7.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00353 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.157  hours
    Half-Life from Model Lake :        176  hours   (7.332 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00265         0.251        1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.61e+003 hr




                    

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