ChemSpider 2D Image | (2alpha,5alpha,10beta,14beta)-2-Acetoxy-5,10-dihydroxytaxa-4(20),11-dien-14-yl (2S)-2-methylbutanoate | C27H42O6

(2α,5α,10β,14β)-2-Acetoxy-5,10-dihydroxytaxa-4(20),11-dien-14-yl (2S)-2-methylbutanoate

  • Molecular FormulaC27H42O6
  • Average mass462.619 Da
  • Monoisotopic mass462.298126 Da
  • ChemSpider ID9169407
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2S)-2-Méthylbutanoate de (2α,5α,10β,14β)-2-acétoxy-5,10-dihydroxytaxa-4(20),11-dién-14-yle [French] [ACD/IUPAC Name]
(2α,5α,10β,14β)-2-Acetoxy-5,10-dihydroxytaxa-4(20),11-dien-14-yl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(2α,5α,10β,14β)-2-Acetoxy-5,10-dihydroxytaxa-4(20),11-dien-14-yl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (3S,4aS,5S,6S,7S,11S,12aS)-5-(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-3,11-dihydroxy-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-7-yl ester, ( 2S)- [ACD/Index Name]
(2α,5α,10β,14β)-2-(acetyloxy)-5,10-dihydroxytaxa-4(20),11-dien-14-yl (2S)-2-methylbutanoate
butanoic acid, 2-methyl-, (3S,4aS,5S,6S,7S,11S,12aS)-5-(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-3,11-dihydroxy-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-7-yl ester, (2S)-
Hongdoushan C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 550.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 172.5±23.6 °C
Index of Refraction: 1.533
Molar Refractivity: 126.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2670.47
ACD/KOC (pH 5.5): 9870.68
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2670.47
ACD/KOC (pH 7.4): 9870.67
Polar Surface Area: 93 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 408.1±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-013  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  0.01108
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53968 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 :   2.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.593E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -8.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8253
   Biowin2 (Non-Linear Model)     :   0.9673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6484
   Biowin6 (MITI Non-Linear Model):   0.0802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3104
 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):  6.2E-009 Pa (4.65E-011 mm Hg)
  Log Koa (Koawin est  ): 14.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  484 
       Octanol/air (Koa) model:  186 
   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 = 202.6116 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.259373 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.501 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    :  1176
      Log Koc:  3.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.917E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.606  years  
  Kb Half-Life at pH 7:      56.065  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.852 (BCF = 7112)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.788E+007  hours   (1.995E+006 days)
    Half-Life from Model Lake : 5.224E+008  hours   (2.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0077          0.388        1000       
   Water     4.51            900          1000       
   Soil      37.2            1.8e+003     1000       
   Sediment  58.3            8.1e+003     0          
     Persistence Time: 2.36e+003 hr




                    

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