ChemSpider 2D Image | METAPRISTONE | C28H33NO2

METAPRISTONE

  • Molecular FormulaC28H33NO2
  • Average mass415.567 Da
  • Monoisotopic mass415.251129 Da
  • ChemSpider ID8246002

  • 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)-17-Hydroxy-13-methyl-11-[4-(methylamino)phenyl]-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)-17-Hydroxy-13-methyl-11-[4-(methylamino)phenyl]-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)-17-Hydroxy-13-methyl-11-[4-(methylamino)phenyl]-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)-17-Hydroxy-13-méthyl-11-[4-(méthylamino)phényl]-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)-17-Hydroxy-13-methyl-11-[4-(methylamino)phenyl]-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)-17-Hydroxy-13-méthyl-11-[4-(méthylamino)phényl]-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]
104004-96-8 [RN]
Estra-4,9-dien-3-one, 17-hydroxy-11-(4-(methylamino)phenyl)-17-(1-propynyl)-, (11β,17β)-
Estra-4,9-dien-3-one, 17-hydroxy-11-[4-(methylamino)phenyl]-17-(1-propyn-1-yl)-, (11β,17β)- [ACD/Index Name]
METAPRISTONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ru 42633 [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: 628.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 334.1±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 122.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1699.99
    ACD/KOC (pH 5.5): 6624.98
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2208.39
    ACD/KOC (pH 7.4): 8606.23
    Polar Surface Area: 49 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 54.6±5.0 dyne/cm
    Molar Volume: 347.1±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.1785
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -12.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0096
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6243  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7421  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2354
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0386
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 16.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  1.75E+004 
   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 = 356.3506 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.611 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.903687 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 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    :  7.529E+004
      Log Koc:  4.877 

 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 = 3.031 (BCF = 1073)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.912E+010  hours   (2.047E+009 days)
    Half-Life from Model Lake : 5.358E+011  hours   (2.233E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00016         0.0185       1000       
   Water     4.82            4.32e+003    1000       
   Soil      78.5            8.64e+003    1000       
   Sediment  16.7            3.89e+004    0          
     Persistence Time: 5.4e+003 hr

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