ChemSpider 2D Image | Ulipristal acetate | C30H37NO4

Ulipristal acetate

  • Molecular FormulaC30H37NO4
  • Average mass475.619 Da
  • Monoisotopic mass475.272247 Da
  • ChemSpider ID115762
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

(11β)-11-[4-(Dimethylamino)phenyl]-3,20-dioxo-19-norpregna-4,9-dien-17-yl acetate [ACD/IUPAC Name]
(11β)-11-[4-(Dimethylamino)phenyl]-3,20-dioxo-19-norpregna-4,9-dien-17-yl-acetat [German] [ACD/IUPAC Name]
(11β)-17-(Acetyloxy)-11-(4-(dimethylamino)phenyl)-19-norpregna-4,9-diene-3,20-dione
126784-99-4 [RN]
19-Norpregna-4,9-diene-3,20-dione, 17-(acetyloxy)-11-(4-(dimethylamino)phenyl)-, (11β)-
Acétate de (11β)-11-[4-(diméthylamino)phényl]-3,20-dioxo-19-norprégna-4,9-dién-17-yle [French] [ACD/IUPAC Name]
CDB-2914
Estra-4,9-dien-3-one, 17-acetyl-17-(acetyloxy)-11-[4-(dimethylamino)phenyl]-, (11β,17α)- [ACD/Index Name]
Ulipristal acetate [USAN] [Wiki]
VA2914
More...

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

CDB 2914 [DBID]
HRP 2000 [DBID]
Hrp-2000 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Progesterone receptor modulator TargetMol T2527
    • Chemical Class:

      A 20-oxo steroid obtained by acetylation of the 17-hydroxy group of (11<stereo>beta</stereo>,17<stereo>alpha</stereo>)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-ol (ulipristal). A selective progesterone receptor modulator, which is employed as an emergency contraceptive. ChEBI CHEBI:71025
    • Bio Activity:

      Endocrinology/ Hormones TargetMol T2527
      Others MedChem Express HY-16508
      Progesterone Receptor MedChem Express HY-16508
      Progesterone receptor TargetMol T2527
      Ulipristal acetate(CDB2914) is a novel selective progesterone receptor modulator (SPRM) for the treatment of benign gynecological conditions such as uterine myoma. MedChem Express http://www.medchemexpress.com/phenformin-hydrochloride.html, HY-16508
      Ulipristal acetate(CDB2914) is a novel selective progesterone receptor modulator (SPRM) for the treatment of benign gynecological conditions such as uterine myoma. ;IC50 value:;Target: progesterone receptorUlipristal acetate is used as an emergency contraceptive in women. A single dose of 30 mg ulipristal acetate has recently been proposed for the emergency contraception use up to 120 h of unprotected intercourse with similar side effect profiles as levonorgestrel. MedChem Express HY-16508

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.9±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 134.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1088.94
ACD/KOC (pH 5.5): 4281.08
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2123.30
ACD/KOC (pH 7.4): 8347.63
Polar Surface Area: 64 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 397.2±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  0.04774
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.804E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -10.363  (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)         :   0.1905
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4894  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6826  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1211
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2148
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 15.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 479.2237 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.070 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.900635 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.02E+004
      Log Koc:  4.604 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.206 (BCF = 1606)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+009  hours   (5.019E+007 days)
    Half-Life from Model Lake : 1.314E+010  hours   (5.475E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.000142        0.0184       1000       
   Water     4.12            4.32e+003    1000       
   Soil      72.5            8.64e+003    1000       
   Sediment  23.3            3.89e+004    0          
     Persistence Time: 5.93e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form