ChemSpider 2D Image | ingenol-3,5,20-triacetate | C26H34O8

ingenol-3,5,20-triacetate

  • Molecular FormulaC26H34O8
  • Average mass474.543 Da
  • Monoisotopic mass474.225372 Da
  • ChemSpider ID16736954

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,2S,5R,5aR,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-Octahydro-4-(hydroxymethyl)-1,1,7,9-tetramethyl-5,5a,6-trihydroxy-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-11-one 4,5,6-Triacetate
(1S,4S,5R,6R,9S,10R,12R,14R)-7-(Acetoxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4,6-diyl-diacetat [German] [ACD/IUPAC Name]
(1S,4S,5R,6R,9S,10R,12R,14R)-7-(Acetoxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-diene-4,6-diyl diacetate [ACD/IUPAC Name]
1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 5,6-bis(acetyloxy)-4-[(acetyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5a-hydroxy-1,1,7,9-tetramethyl-, (1aR,2S,5R,5aR,6S,8aS,9R,10aR)- [ACD/Index Name]
30220-45-2 [RN]
Diacétate de (1S,4S,5R,6R,9S,10R,12R,14R)-7-(acétoxyméthyl)-5-hydroxy-3,11,11,14-tétraméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-diène-4,6-diyle [French] [ACD/IUPAC Name]
ingenol-3,5,20-triacetate
Ingenol 3,5,20-triacetate
Ingenol triacetate

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

JJ7S550U27 [DBID]
BRN 2230536 [DBID]
UNII:JJ7S550U27 [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: 575.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.9±6.0 kJ/mol
Flash Point: 186.4±23.6 °C
Index of Refraction: 1.560
Molar Refractivity: 120.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 558.33
ACD/KOC (pH 5.5): 3219.77
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 558.27
ACD/KOC (pH 7.4): 3219.45
Polar Surface Area: 116 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 373.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-013  (Modified Grain method)
    Subcooled liquid VP: 9.39E-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):  4.147
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.797 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 :   1.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -14.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4992
   Biowin2 (Non-Linear Model)     :   0.9471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9123  (months      )
   Biowin4 (Primary Survey Model) :   3.3674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8112
   Biowin6 (MITI Non-Linear Model):   0.1515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6043
 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):  1.25E-008 Pa (9.39E-011 mm Hg)
  Log Koa (Koawin est  ): 17.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  240 
       Octanol/air (Koa) model:  1.26E+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 = 203.8497 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  3808
      Log Koc:  3.581 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.523E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.772  days   
  Kb Half-Life at pH 7:     227.724  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.924 (BCF = 83.87)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+013  hours   (4.321E+011 days)
    Half-Life from Model Lake : 1.131E+014  hours   (4.713E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       8.06e-006       0.381        1000       
   Water     9.38            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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