ChemSpider 2D Image | (2alpha,5alpha,9alpha,10beta)-2,9,10-Trihydroxy-13-oxotaxa-4(20),11-dien-5-yl (2E)-3-phenylacrylate | C29H36O6

(2α,5α,9α,10β)-2,9,10-Trihydroxy-13-oxotaxa-4(20),11-dien-5-yl (2E)-3-phenylacrylate

  • Molecular FormulaC29H36O6
  • Average mass480.592 Da
  • Monoisotopic mass480.251190 Da
  • ChemSpider ID8871439

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2E)-3-Phénylacrylate de (2α,5α,9α,10β)-2,9,10-trihydroxy-13-oxotaxa-4(20),11-dién-5-yle [French] [ACD/IUPAC Name]
(2α,5α,9α,10β)-2,9,10-Trihydroxy-13-oxotaxa-4(20),11-dien-5-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(2α,5α,9α,10β)-2,9,10-trihydroxy-13-oxotaxa-4(20),11-dien-5-yl (2E)-3-phenylprop-2-enoate
(2α,5α,9α,10β)-2,9,10-Trihydroxy-13-oxotaxa-4(20),11-dien-5-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (3S,4aR,5R,6R,11R,12R,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-5,11,12-trihydroxy-9,12a,13,13-tetramethyl-4-methylene-8-oxo-6,10-methanobenzocyclodecen-3-yl ester, ( 2E)- [ACD/Index Name]
2-propenoic acid, 3-phenyl-, (3S,4aR,5R,6R,11R,12R,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-5,11,12-trihydroxy-9,12a,13,13-tetramethyl-4-methylene-8-oxo-6,10-methanobenzocyclodecen-3-yl ester, (2E)-
(E)-3-Phenyl-acrylic acid (1R,2R,3R,5S,8R,9R,10R)-2,9,10-trihydroxy-8,12,15,15-tetramethyl-4-methylene-13-oxo-tricyclo[9.3.1.0*3,8*]pentadec-11-en-5-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 643.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 209.1±25.0 °C
Index of Refraction: 1.602
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 363.56
ACD/KOC (pH 5.5): 2368.46
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 363.56
ACD/KOC (pH 7.4): 2368.45
Polar Surface Area: 104 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 386.1±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-018  (Modified Grain method)
    Subcooled liquid VP: 2.71E-015 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):  0.1558
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.484E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -13.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9362
   Biowin2 (Non-Linear Model)     :   0.8201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5638
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6488
 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):  3.61E-013 Pa (2.71E-015 mm Hg)
  Log Koa (Koawin est  ): 17.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E+006 
       Octanol/air (Koa) model:  1.95E+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 = 223.8151 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 226.4751 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.900000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    16.950001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.730 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.623 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2731
      Log Koc:  3.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.877E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.633  years  
  Kb Half-Life at pH 7:      76.329  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.714 (BCF = 517.5)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+012  hours   (6.451E+010 days)
    Half-Life from Model Lake : 1.689E+013  hours   (7.038E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0267          0.69         1000       
   Water     15.4            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  9.81            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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