ChemSpider 2D Image | 12-deoxyphorbol 20-acetate 13-(2-methylbutanoate) | C27H38O7

12-deoxyphorbol 20-acetate 13-(2-methylbutanoate)

  • Molecular FormulaC27H38O7
  • Average mass474.586 Da
  • Monoisotopic mass474.261749 Da
  • ChemSpider ID171403

  • defined stereocentres - 7 of 8 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 2-methylbutanoate [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-2-methylbutanoat [German] [ACD/IUPAC Name]
12-deoxyphorbol 20-acetate 13-(2-methylbutanoate)
2-Méthylbutanoate 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]
Butanoic 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 est er [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 2-methylbutanoate
12-deoxy-phorbol, 20-acetate-13-(2-methylbutyrate)
12-deoxyphorbol-13-(2-methylbutyrate)-20-acetate
12-Deoxy-phorbol-13-α-methylbutyrate-20-acetate
25090-73-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09086 [DBID]
CHEBI:4660 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.7±6.0 kJ/mol
Flash Point: 186.1±23.6 °C
Index of Refraction: 1.565
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 744.93
ACD/KOC (pH 5.5): 3957.86
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 744.84
ACD/KOC (pH 7.4): 3957.37
Polar Surface Area: 110 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 383.9±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.1804
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050106 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 :   1.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.842E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1411
   Biowin2 (Non-Linear Model)     :   0.0513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5598  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5285
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4492
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 13.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  14.9 
   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 = 211.4510 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 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    :  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 :  3.537E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.679  days   
  Kb Half-Life at pH 7:     226.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.691 (BCF = 490.9)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.263E+008  hours   (5.262E+006 days)
    Half-Life from Model Lake : 1.378E+009  hours   (5.74E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0037          0.376        1000       
   Water     5.88            4.32e+003    1000       
   Soil      87.1            8.64e+003    1000       
   Sediment  7.01            3.89e+004    0          
     Persistence Time: 4.78e+003 hr

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