ChemSpider 2D Image | (2alpha,5alpha,10beta,14beta)-2,5-Diacetoxy-10-hydroxytaxa-4(20),11-dien-14-yl propionate | C27H40O7

(2α,5α,10β,14β)-2,5-Diacetoxy-10-hydroxytaxa-4(20),11-dien-14-yl propionate

  • Molecular FormulaC27H40O7
  • Average mass476.602 Da
  • Monoisotopic mass476.277405 Da
  • ChemSpider ID9298752
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2α,5α,10β,14β)-2,5-Diacetoxy-10-hydroxytaxa-4(20),11-dien-14-yl propionate [ACD/IUPAC Name]
(2α,5α,10β,14β)-2,5-Diacetoxy-10-hydroxytaxa-4(20),11-dien-14-ylpropionat [German] [ACD/IUPAC Name]
6,10-Methanobenzocyclodecene-3,5,7,11-tetrol, 1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-, 3,5-diacetate 7-propanoate, (3S,4aS,5S,6S,7S,11S,12aS)- [ACD/Index Name]
Propionate de (2α,5α,10β,14β)-2,5-diacétoxy-10-hydroxytaxa-4(20),11-dién-14-yle [French] [ACD/IUPAC Name]
(2α,5α,10β,14β)-2,5-bis(acetyloxy)-10-hydroxytaxa-4(20),11-dien-14-yl propanoate
Hongdoushan B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 167.8±23.6 °C
Index of Refraction: 1.527
Molar Refractivity: 126.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2327.52
ACD/KOC (pH 5.5): 8945.79
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2327.52
ACD/KOC (pH 7.4): 8945.79
Polar Surface Area: 99 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 413.0±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-012  (Modified Grain method)
    Subcooled liquid VP: 2.31E-010 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):  0.05374
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.201E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -10.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8341
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8400
   Biowin6 (MITI Non-Linear Model):   0.2140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1055
 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):  3.08E-008 Pa (2.31E-010 mm Hg)
  Log Koa (Koawin est  ): 16.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.4 
       Octanol/air (Koa) model:  2.46E+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 = 196.2138 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.463E+004
      Log Koc:  4.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.664E-002  L/mol-sec
  Kb Half-Life at pH 8:     218.950  days   
  Kb Half-Life at pH 7:       5.995  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.614 (BCF = 4107)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+009  hours   (5.485E+007 days)
    Half-Life from Model Lake : 1.436E+010  hours   (5.984E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.00468         0.248        1000       
   Water     6.15            900          1000       
   Soil      46.4            1.8e+003     1000       
   Sediment  47.4            8.1e+003     0          
     Persistence Time: 2.13e+003 hr




                    

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