ChemSpider 2D Image | Lilopristone | C29H37NO3

Lilopristone

  • Molecular FormulaC29H37NO3
  • Average mass447.609 Da
  • Monoisotopic mass447.277344 Da
  • ChemSpider ID11644476
  • Double-bond stereo - Double-bond stereo


More details:






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

11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-[(1E)-3-hydroxy-1-propen-1-yl]-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-[(1E)-3-hydroxy-1-propen-1-yl]-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
11-[4-(Diméthylamino)phényl]-17-hydroxy-17-[(1E)-3-hydroxy-1-propén-1-yl]-13-méthyl-1,2,6,7,8,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-[(1E)-3-hydroxyprop-1-en-1-yl]estra-4,9-dien-3-one
Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-[(1E)-3-hydroxy-1-propen-1-yl]- [ACD/Index Name]
Lilopristone [INN]
MFCD00868365 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 658.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 351.9±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 131.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 859.16
ACD/KOC (pH 5.5): 3641.36
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1631.07
ACD/KOC (pH 7.4): 6912.90
Polar Surface Area: 61 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 369.3±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-016  (Modified Grain method)
    Subcooled liquid VP: 2.11E-013 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):  0.1147
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7084 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 :   2.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.072E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -10.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1816
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5936  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6457  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0349
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8239
 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):  2.81E-011 Pa (2.11E-013 mm Hg)
  Log Koa (Koawin est  ): 15.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+005 
       Octanol/air (Koa) model:  1.58E+003 
   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 = 538.9550 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 546.5550 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   14.289 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   14.090 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    :  4980
      Log Koc:  3.697 

 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 = 2.372 (BCF = 235.7)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.839E+009  hours   (2.016E+008 days)
    Half-Life from Model Lake : 5.279E+010  hours   (2.199E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.000167        0.0183       1000       
   Water     4.96            4.32e+003    1000       
   Soil      78.6            8.64e+003    1000       
   Sediment  16.4            3.89e+004    0          
     Persistence Time: 5.26e+003 hr




                    

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