ChemSpider 2D Image | Aglepristone | C29H37NO2

Aglepristone

  • Molecular FormulaC29H37NO2
  • Average mass431.610 Da
  • Monoisotopic mass431.282440 Da
  • ChemSpider ID16736563
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(11b,17b)-11-(4-(Dimethylamino)phenyl)-17-hydroxy-17-((1Z)-1-propenyl)estra-4,9-dien-3-one
(11β,17β)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-[(1Z)-prop-1-en-1-yl]estra-4,9-dien-3-one
(8S,11R,13S,14S,17R)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(1Z)-1-propen-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,17R)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(1Z)-1-propen-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,17R)-11-[4-(Diméthylamino)phényl]-17-hydroxy-13-méthyl-17-[(1Z)-1-propén-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]
124478-60-0 [RN]
Aglepristone [Wiki]
Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-[(1Z)-1-propen-1-yl]-, (11β,17β)- [ACD/Index Name]
(8S,11R,13S,14S,17R)-11-(4-Dimethylamino-phenyl)-17-hydroxy-13-methyl-17-((Z)-propenyl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 613.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 324.9±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 129.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 4986.72
ACD/KOC (pH 5.5): 12821.51
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9466.95
ACD/KOC (pH 7.4): 24340.78
Polar Surface Area: 41 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 372.1±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.82E-011 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):  0.01805
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.807E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -9.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0304
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4690  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5394  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1975
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0623
 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):  2.43E-009 Pa (1.82E-011 mm Hg)
  Log Koa (Koawin est  ): 15.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  665 
   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 = 535.6819 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 543.2820 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   14.376 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   14.175 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1446.469360 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =  1447.038086 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.141 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.140 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  8.927E+004
      Log Koc:  4.951 

 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 = 3.837 (BCF = 6877)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+008  hours   (7.23E+006 days)
    Half-Life from Model Lake : 1.893E+009  hours   (7.887E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.000104        0.0183       1000       
   Water     1.81            4.32e+003    1000       
   Soil      49.2            8.64e+003    1000       
   Sediment  49              3.89e+004    0          
     Persistence Time: 8.45e+003 hr




                    

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