ChemSpider 2D Image | D-Ethylgonendione | C19H26O2

D-Ethylgonendione

  • Molecular FormulaC19H26O2
  • Average mass286.409 Da
  • Monoisotopic mass286.193268 Da
  • ChemSpider ID8554707

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(8R,9S,10R,13S,14S)-13-Ethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3,17(2H,6H)-dion [German] [ACD/IUPAC Name]
(8R,9S,10R,13S,14S)-13-Ethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione [ACD/IUPAC Name]
(8R,9S,10R,13S,14S)-13-Éthyl-7,8,9,10,11,12,13,14,15,16-décahydro-1H-cyclopenta[a]phénanthrène-3,17(2H,6H)-dione [French] [ACD/IUPAC Name]
(8R,9S,10R,13S,14S)-13-Ethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione (non-preferred name)
13-ethyl-gon-4-ene-3,17-dione
13-Ethylgon-4-ene-3,17-dione
21800-83-9 [RN]
23477-67-0 [RN]
D-Ethylgonendione
(3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 445.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 166.0±25.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 81.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.90
    ACD/KOC (pH 5.5): 1051.36
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.90
    ACD/KOC (pH 7.4): 1051.36
    Polar Surface Area: 34 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 42.9±5.0 dyne/cm
    Molar Volume: 256.1±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-006  (Modified Grain method)
    Subcooled liquid VP: 2.94E-005 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):  60.34
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.708 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 :   3.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -5.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4409
   Biowin2 (Non-Linear Model)     :   0.0244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4268
   Biowin6 (MITI Non-Linear Model):   0.1388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2113
 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):  0.00392 Pa (2.94E-005 mm Hg)
  Log Koa (Koawin est  ): 8.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000765 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0269 
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  0.00818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7171 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3365
      Log Koc:  3.527 

 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 = 1.452 (BCF = 28.34)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.693E+004  hours   (1122 days)
    Half-Life from Model Lake : 2.939E+005  hours   (1.225E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0539          1.38         1000       
   Water     19.4            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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