ChemSpider 2D Image | dankasterone | C28H40O3

dankasterone

  • Molecular FormulaC28H40O3
  • Average mass424.615 Da
  • Monoisotopic mass424.297760 Da
  • ChemSpider ID8797627

  • 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

(4aR,4bR,6aR,7R,10aR)-7-[(2R,3E,5S)-5,6-Diméthyl-3-heptén-2-yl]-4a,6a-diméthyl-3,4,4a,4b,5,6,6a,7,8,9-décahydroindéno[1,7a-a]naphtalène-2,10,12(11H)-trione [French] [ACD/IUPAC Name]
(4aR,4bR,6aR,7R,10aR)-7-[(2R,3E,5S)-5,6-Dimethyl-3-hepten-2-yl]-4a,6a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9-decahydroindeno[1,7a-a]naphthalene-2,10,12(11H)-trione [ACD/IUPAC Name]
(4aR,4bR,6aR,7R,10aR)-7-[(2R,3E,5S)-5,6-Dimethyl-3-hepten-2-yl]-4a,6a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9-decahydroindeno[1,7a-a]naphthalin-2,10,12(11H)-trion [German] [ACD/IUPAC Name]
dankasterone
Indeno[1,7a-a]naphthalene-2,10,12(11H)-trione, 3,4,4a,4b,5,6,6a,7,8,9-decahydro-4a,6a-dimethyl-7-[(1R,2E,4S)-1,4,5-trimethyl-2-hexen-1-yl]-, (4aR,4bR,6aR,7R,10aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 545.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 229.0±25.3 °C
Index of Refraction: 1.540
Molar Refractivity: 123.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8091.28
ACD/KOC (pH 5.5): 21824.75
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8091.28
ACD/KOC (pH 7.4): 21824.75
Polar Surface Area: 51 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 393.3±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-010  (Modified Grain method)
    Subcooled liquid VP: 8.51E-008 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):  0.001125
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.276E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -8.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0141
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5570  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7081  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0369
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2990
 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):  1.13E-005 Pa (8.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  1.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.1119 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 168.7119 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.797 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.761 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.175000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.174999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.088 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.634E+005
      Log Koc:  5.822 

 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 = 4.323 (BCF = 2.103e+004)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.429E+007  hours   (5.956E+005 days)
    Half-Life from Model Lake : 1.559E+008  hours   (6.498E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00092         0.904        1000       
   Water     0.658           4.32e+003    1000       
   Soil      50              8.64e+003    1000       
   Sediment  49.4            3.89e+004    0          
     Persistence Time: 1.36e+004 hr

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