ChemSpider 2D Image | 3,6,6,11,11,18,18,21-Octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.0~1,8~.0~4,8~.0~9,14~.0~17,19~]docosa-2,14-dien-22-one | C26H36O5

3,6,6,11,11,18,18,21-Octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one

  • Molecular FormulaC26H36O5
  • Average mass428.561 Da
  • Monoisotopic mass428.256287 Da
  • ChemSpider ID138260

More details:

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

10H-9a,13-Methano-1H,7aH-cyclopropa[5,6][1,3]dioxolo[2',3']cyclopenta[1',2':9,10]cyclodeca[1,2-d][1,3]dioxin-15-one, 4a,11,11a,12,12a,13-hexahydro-3,3,6,6,8,10,12,12-octamethyl- [ACD/Index Name]
3,6,6,11,11,18,18,21-Octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-on [German] [ACD/IUPAC Name]
3,6,6,11,11,18,18,21-Octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one [ACD/IUPAC Name]
3,6,6,11,11,18,18,21-Octaméthyl-5,7,10,12-tétraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dién-22-one [French] [ACD/IUPAC Name]
1,1,3,5,7,7,10,10-octamethyl-1a,2,3,8b,14,14a-hexahydro-1H,5aH,12H-3a,14-methano[1,3]dioxolo[4'',5'':2',3']cyclopenta[1',2':9,10]cyclopropa[5,6]cyclodeca[1,2-d][1,3]dioxin-15-one
10aH-2,12a-Methano-1H,4H-cyclopropa(5,6)(1,3)dioxolo(2',3')cyclopenta(1',2':9,10)cyclodeca(1,2-d)(1,3)dioxin-15-one, 1a,2,7a,13,14,14a-hexahydro-1,1,6,6,9,9,11,13-octamethyl-, (1aR-(1aα,2α,7aα,7bR*,10aα,12aα,13α,14aα))-
3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one
77573-44-5 [RN]
Ingenol-3,4,5,20-diacetonide
Ingenol-3,4:5,20-diacetonide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 521.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 222.9±30.2 °C
    Index of Refraction: 1.570
    Molar Refractivity: 116.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 6.21
    ACD/BCF (pH 5.5): 30825.61
    ACD/KOC (pH 5.5): 56852.21
    ACD/LogD (pH 7.4): 6.21
    ACD/BCF (pH 7.4): 30825.61
    ACD/KOC (pH 7.4): 56852.21
    Polar Surface Area: 54 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 44.7±5.0 dyne/cm
    Molar Volume: 355.1±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-009  (Modified Grain method)
    Subcooled liquid VP: 5.74E-007 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):  0.005918
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.576E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -9.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7587
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1343  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4010  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0286
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0429
 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):  7.65E-005 Pa (5.74E-007 mm Hg)
  Log Koa (Koawin est  ): 15.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0392 
       Octanol/air (Koa) model:  2.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.758 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.7303 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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): 0.672 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.36
      Log Koc:  1.905 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.291 (BCF = 1.956e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+008  hours   (6.281E+006 days)
    Half-Life from Model Lake : 1.645E+009  hours   (6.852E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       2.3e-005        0.357        1000       
   Water     0.82            4.32e+003    1000       
   Soil      55.5            8.64e+003    1000       
   Sediment  43.7            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

    Click to predict properties on the Chemicalize site


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