ChemSpider 2D Image | (6R,12R,13R,17R)-17-Hydroxy-4,4,9,9,13-pentamethyl-18-methylene-19-oxo-3,5-dioxapentacyclo[12.5.0.0~1,6~.0~2,17~.0~8,13~]nonadecane-12,15-diyl diacetate | C27H38O8

(6R,12R,13R,17R)-17-Hydroxy-4,4,9,9,13-pentamethyl-18-methylene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15-diyl diacetate

  • Molecular FormulaC27H38O8
  • Average mass490.586 Da
  • Monoisotopic mass490.256653 Da
  • ChemSpider ID2032908

  • defined stereocentres - 4 of 9 defined stereocentres

More details:

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

(6R,12R,13R,17R)-17-Hydroxy-4,4,9,9,13-pentamethyl-18-methylen-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12,15-diyl-diacetat [German] [ACD/IUPAC Name]
(6R,12R,13R,17R)-17-Hydroxy-4,4,9,9,13-pentamethyl-18-methylene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-12,15-diyl diacetate [ACD/IUPAC Name]
Diacétate de (6R,12R,13R,17R)-17-hydroxy-4,4,9,9,13-pentaméthyl-18-méthylène-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadécane-12,15-diyle [French] [ACD/IUPAC Name]
(3R,6aR,11R,11aR)-1-(acetyloxy)-3-hydroxy-5,5,8,8,11a-pentamethyl-13-methylene-12-oxododecahydro-2H-3,11c-ethanophenanthro[1,10-de][1,3]dioxin-11-yl acetate
(3R,6aR,11R,11aR)-1-(acetyloxy)-3-hydroxy-5,5,8,8,11a-pentamethyl-13-methylene-12-oxododecahydro-2H-3,11c-ethanophenanthro[1,10-de][1,3]dioxin-11-yl acetate (en)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.7±6.0 kJ/mol
Flash Point: 183.6±23.6 °C
Index of Refraction: 1.556
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 733.22
ACD/KOC (pH 5.5): 3913.23
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 733.17
ACD/KOC (pH 7.4): 3912.97
Polar Surface Area: 108 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 389.6±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-010 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):  0.3339
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45577 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 :   9.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -15.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7452
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2950  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5677
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3452
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 20.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  2.47E+007 
   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 = 250.0024 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  16.79
      Log Koc:  1.225 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.027E-002  L/mol-sec
  Kb Half-Life at pH 8:     133.092  days   
  Kb Half-Life at pH 7:       3.644  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.818 (BCF = 657.4)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+014  hours   (5.977E+012 days)
    Half-Life from Model Lake : 1.565E+015  hours   (6.521E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       1.71e-007       1.02         1000       
   Water     3.5             4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  6.31            3.89e+004    0          
     Persistence Time: 8.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement