ChemSpider 2D Image | GZ0591950 | C26H34O9

GZ0591950

  • Molecular FormulaC26H34O9
  • Average mass490.543 Da
  • Monoisotopic mass490.220276 Da
  • ChemSpider ID437371

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9,9a-diyl-diacetat [German] [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl diacetate [ACD/IUPAC Name]
19891-05-5 [RN]
5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 9,9a-bis(acetyloxy)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)- [ACD/Index Name]
Diacétate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-3-(acétoxyméthyl)-4a,7b-dihydroxy-1,1,6,8-tétraméthyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-décahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulène-9,9a-diyle [French] [ACD/IUPAC Name]
GZ0591950
MFCD00056371
Phorbol 12,13,20-triacetate
Phorbol-12,13,20-triacetate
Phorbol 12,13,14-triacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS159679 [DBID]
AIDS-159679 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.0±6.0 kJ/mol
Flash Point: 191.1±23.6 °C
Index of Refraction: 1.574
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.68
ACD/KOC (pH 5.5): 553.28
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.67
ACD/KOC (pH 7.4): 553.19
Polar Surface Area: 136 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 370.6±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-014  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  6.383
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.316E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3077
   Biowin2 (Non-Linear Model)     :   0.7182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6648  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1909  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8188
   Biowin6 (MITI Non-Linear Model):   0.1602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9780
 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):  4.92E-010 Pa (3.69E-012 mm Hg)
  Log Koa (Koawin est  ): 14.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E+003 
       Octanol/air (Koa) model:  174 
   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 = 212.5952 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 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    :  178.1
      Log Koc:  2.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.356E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.418  days   
  Kb Half-Life at pH 7:     184.178  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.203 (BCF = 15.95)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.271E+011  hours   (5.297E+009 days)
    Half-Life from Model Lake : 1.387E+012  hours   (5.779E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.00425         0.376        1000       
   Water     15.2            4.32e+003    1000       
   Soil      84.6            8.64e+003    1000       
   Sediment  0.13            3.89e+004    0          
     Persistence Time: 3.09e+003 hr

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