ChemSpider 2D Image | Toripristone | C31H39NO2

Toripristone

  • Molecular FormulaC31H39NO2
  • Average mass457.647 Da
  • Monoisotopic mass457.298065 Da
  • ChemSpider ID2342997
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(11b,17b)-17-hydroxy-11-{4-[isopropyl(methyl)amino]phenyl}-17-prop-1-yn-1-ylestra-4,9-dien-3-one
(8S,11R,13S,14S,17S)-17-Hydroxy-11-{4-[isopropyl(methyl)amino]phenyl}-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)-17-Hydroxy-11-{4-[isopropyl(methyl)amino]phenyl}-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)-17-Hydroxy-11-{4-[isopropyl(methyl)amino]phenyl}-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)-17-Hydroxy-11-{4-[isopropyl(méthyl)amino]phényl}-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)-17-Hydroxy-11-{4-[isopropyl(methyl)amino]phenyl}-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)-17-Hydroxy-11-{4-[isopropyl(méthyl)amino]phényl}-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]
91935-26-1 [RN]
Estra-4,9-dien-3-one, 17-hydroxy-11-[4-[methyl(1-methylethyl)amino]phenyl]-17-(1-propyn-1-yl)-, (11β,17β)- [ACD/Index Name]
toripristona [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 641.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 341.7±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 487.19
ACD/KOC (pH 5.5): 1090.46
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 10888.85
ACD/KOC (pH 7.4): 24372.28
Polar Surface Area: 41 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 394.9±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-014  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  0.005543
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16069 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 :   8.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.227E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -10.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0180
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4114  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5018  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3376
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1606
 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):  5.41E-010 Pa (4.06E-012 mm Hg)
  Log Koa (Koawin est  ): 16.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E+003 
       Octanol/air (Koa) model:  1.37E+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 = 499.7537 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.410 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    :  2.722E+005
      Log Koc:  5.435 

 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 = 4.152 (BCF = 1.418e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+009  hours   (5.958E+007 days)
    Half-Life from Model Lake :  1.56E+010  hours   (6.499E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       9.23e-005       0.0183       1000       
   Water     1.21            4.32e+003    1000       
   Soil      43.5            8.64e+003    1000       
   Sediment  55.3            3.89e+004    0          
     Persistence Time: 9.54e+003 hr




                    

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