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Search term: C[C@@H]1[C@@H](O)[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 13-ACETYLPHORBOL | C22H30O7

13-ACETYLPHORBOL

  • Molecular FormulaC22H30O7
  • Average mass406.469 Da
  • Monoisotopic mass406.199158 Da
  • ChemSpider ID437370

  • 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)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-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-9a-yl acetate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-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-9a-yl-acetat [German] [ACD/IUPAC Name]
13-ACETYLPHORBOL
32752-29-7 [RN]
5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 9a-(acetyloxy)-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)- [ACD/Index Name]
Acétate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxyméthyl)-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]azulén-9a-yle [French] [ACD/IUPAC Name]
phorbol 13-acetate
(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-13-yl acetate
2342543 [Beilstein]
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-α,1b-β,4,4a,7a-α,7b,8,9,9a-decahydro-4a-α,7b-α,9-β,9a-α-tetrahydroxy-3-hydroxymethyl-1,1,6,8-α-tetramethyl-, 9a-acetate
More...

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

AIDS159678 [DBID]
AIDS-159678 [DBID]
CHEBI:37538 [DBID]
PH7 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 582.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.0±6.0 kJ/mol
Flash Point: 200.2±23.6 °C
Index of Refraction: 1.616
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.79
ACD/KOC (pH 5.5): 106.79
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.79
ACD/KOC (pH 7.4): 106.77
Polar Surface Area: 124 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 295.1±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-015  (Modified Grain method)
    Subcooled liquid VP: 9.79E-013 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):  1129
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  588.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.833E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -10.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3168
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8901  (months      )
   Biowin4 (Primary Survey Model) :   3.1132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7029
   Biowin6 (MITI Non-Linear Model):   0.1041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8970
 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):  1.31E-010 Pa (9.79E-013 mm Hg)
  Log Koa (Koawin est  ): 10.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+004 
       Octanol/air (Koa) model:  0.00718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.1420 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 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    :  125.2
      Log Koc:  2.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.876E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.516  days   
  Kb Half-Life at pH 7:       3.738  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.898E+008  hours   (2.041E+007 days)
    Half-Life from Model Lake : 5.343E+009  hours   (2.226E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0237          0.372        1000       
   Water     54.1            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 737 hr

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