ChemSpider 2D Image | ORG-34517 | C28H30O4

ORG-34517

  • Molecular FormulaC28H30O4
  • Average mass430.535 Da
  • Monoisotopic mass430.214417 Da
  • ChemSpider ID8043052

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(8S,11R,13S,14S,17S)-11-(1,3-Benzodioxol-5-yl)-17-hydroxy-13-methyl-17-(1-propin-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-(1,3-Benzodioxol-5-yl)-17-hydroxy-13-methyl-17-(1-propin-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on (non-preferred name) [German] [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-(1,3-Benzodioxol-5-yl)-17-hydroxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-(1,3-Benzodioxol-5-yl)-17-hydroxy-13-méthyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-(1,3-Benzodioxol-5-yl)-17-hydroxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) [ACD/IUPAC Name]
(8S,11R,13S,14S,17S)-11-(1,3-Benzodioxol-5-yl)-17-hydroxy-13-méthyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one (non-preferred name) [French] [ACD/IUPAC Name]
Estra-4,9-dien-3-one, 11-(1,3-benzodioxol-5-yl)-17-hydroxy-17-(1-propyn-1-yl)-, (11β,17β)- [ACD/Index Name]
ORG-34517
(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
189035-07-2 [RN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 621.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 209.6±25.0 °C
Index of Refraction: 1.646
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2221.15
ACD/KOC (pH 5.5): 8651.21
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2221.14
ACD/KOC (pH 7.4): 8651.18
Polar Surface Area: 56 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 332.4±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-014  (Modified Grain method)
    Subcooled liquid VP: 7.56E-012 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):  3.035
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.970E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -9.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5132
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7837  (months      )
   Biowin4 (Primary Survey Model) :   2.8780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0921
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0338
 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):  1.01E-009 Pa (7.56E-012 mm Hg)
  Log Koa (Koawin est  ): 13.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+003 
       Octanol/air (Koa) model:  8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 577.5280 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.335 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1455.543701 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.134 Min
   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    :  2072
      Log Koc:  3.316 

 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 = 2.297 (BCF = 198)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.084E+008  hours   (8.683E+006 days)
    Half-Life from Model Lake : 2.273E+009  hours   (9.472E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00053         0.0181       1000       
   Water     13.7            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  3.14            1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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