ChemSpider 2D Image | 12-Deoxyphorbol-13-angelate-20-acetate | C27H36O7

12-Deoxyphorbol-13-angelate-20-acetate

  • Molecular FormulaC27H36O7
  • Average mass472.570 Da
  • Monoisotopic mass472.246094 Da
  • ChemSpider ID4948267

  • 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

(1aR,1bS,4aR,7aS,7bR,8R,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-9a-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bR,8R,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-9a-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1aR,1bS,4aR,7aS,7bR,8R,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]azulén-9a-yle [French] [ACD/IUPAC Name]
12-Deoxyphorbol-13-angelate-20-acetate
25090-72-6 [RN]
2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl e ster, (2E)- [ACD/Index Name]
(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-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-9a-yl (2E)-2-methylbut-2-enoate
12-DEOXYPHORBOL 13-ANGELATE 20-ACETATE
12-Deoxy-phorbol, 20-acetate-13-tiglate
12-deoxyphorbol-13-tiglate-20-acetate
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.8±6.0 kJ/mol
Flash Point: 190.1±23.6 °C
Index of Refraction: 1.577
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1157.20
ACD/KOC (pH 5.5): 5424.84
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1157.06
ACD/KOC (pH 7.4): 5424.18
Polar Surface Area: 110 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 376.5±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-014  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  0.2198
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -9.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1420
   Biowin2 (Non-Linear Model)     :   0.0527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5643  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5420
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3828
 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):  1.09E-009 Pa (8.2E-012 mm Hg)
  Log Koa (Koawin est  ): 13.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+003 
       Octanol/air (Koa) model:  22.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.9149 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    57.787498 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     28.557 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    :  111.5
      Log Koc:  2.047 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.476E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.078  days   
  Kb Half-Life at pH 7:     230.777  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.625 (BCF = 422)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.285E+008  hours   (9.521E+006 days)
    Half-Life from Model Lake : 2.493E+009  hours   (1.039E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.0033          0.329        1000       
   Water     6.02            4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  5.89            3.89e+004    0          
     Persistence Time: 4.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement