ChemSpider 2D Image | Ulipristal | C28H35NO3

Ulipristal

  • Molecular FormulaC28H35NO3
  • Average mass433.582 Da
  • Monoisotopic mass433.261688 Da
  • ChemSpider ID19349271
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(11β)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-19-norpregna-4,9-dien-3,20-dion [German] [ACD/IUPAC Name]
(11β)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-19-norpregna-4,9-diene-3,20-dione [ACD/IUPAC Name]
(11β)-11-[4-(Diméthylamino)phényl]-17-hydroxy-19-norprégna-4,9-diène-3,20-dione [French] [ACD/IUPAC Name]
159811-51-5 [RN]
6J5J15Q2X8
8367
Estra-4,9-dien-3-one, 17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-, (11β,17α)- [ACD/Index Name]
ulipristal [Spanish] [INN]
ulipristal [French] [INN]
Ulipristal [INN] [USAN]
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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: 638.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 340.0±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 385.95
ACD/KOC (pH 5.5): 2053.50
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 732.70
ACD/KOC (pH 7.4): 3898.42
Polar Surface Area: 58 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 359.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-014  (Modified Grain method)
    Subcooled liquid VP: 8.6E-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):  0.2796
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0363
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5143  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0980
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3071
 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):  1.15E-009 Pa (8.6E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 476.9914 E-12 cm3/molecule-sec
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 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    :  3565
      Log Koc:  3.552 

 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 = 2.753 (BCF = 566.5)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.202E+010  hours   (5.009E+008 days)
    Half-Life from Model Lake : 1.311E+011  hours   (5.464E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.000963        0.101        1000       
   Water     5.7             4.32e+003    1000       
   Soil      86              8.64e+003    1000       
   Sediment  8.26            3.89e+004    0          
     Persistence Time: 4.88e+003 hr




                    

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