ChemSpider 2D Image | 9014UFK50C | C26H38O5

9014UFK50C

  • Molecular FormulaC26H38O5
  • Average mass430.577 Da
  • Monoisotopic mass430.271912 Da
  • ChemSpider ID16736599
  • defined stereocentres - 6 of 6 defined stereocentres


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

(8R,9S,10R,13S,14S,17R)-17-Acetyl-6,10,13-trimethyl-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-yl acetate [ACD/IUPAC Name]
17-Hydroxy-6-methylpregn-5-ene-3,20-dione cyclic 3-(ethylene acetal) acetate
809-01-8 [RN]
9014UFK50C
edogestrone
Ethanone, 1-[(8R,9S,10R,13S,14S,17R)-17-(acetyloxy)-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-6,10,13-trimethylspiro[3H-cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-yl]- [ACD/Index Name]
Pregn-5-ene-3,20-dione, 17-(acetyloxy)-6-methyl-, cyclic 3-(1,2-ethanediyl acetal)
[(8'R,9'S,10'R,13'S,14'S,17'R)-17'-acetyl-6',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
[(8'R,9'S,10'R,13'S,14'S,17'R)-17'-acetyl-6',10',13'-trimethyl-spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
[(8'R,9'S,10'R,13'S,14'S,17'R)-17'-ethanoyl-6',10',13'-trimethyl-spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] ethanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2706 [DBID]
PH 218 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 247.9±18.1 °C
Index of Refraction: 1.547
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2750.86
ACD/KOC (pH 5.5): 10082.47
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2750.86
ACD/KOC (pH 7.4): 10082.47
Polar Surface Area: 62 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 369.1±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.04536
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4677 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.585E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -6.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7069
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4995  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8000  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4027
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7150
 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):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 12.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.5650 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1927
      Log Koc:  3.285 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.482 (BCF = 3037)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.764E+005  hours   (1.985E+004 days)
    Half-Life from Model Lake : 5.198E+006  hours   (2.166E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00261         0.432        1000       
   Water     2.9             4.32e+003    1000       
   Soil      62.2            8.64e+003    1000       
   Sediment  34.9            3.89e+004    0          
     Persistence Time: 7.2e+003 hr




                    

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