ChemSpider 2D Image | Proligestone | C23H32O4


  • Molecular FormulaC23H32O4
  • Average mass372.498 Da
  • Monoisotopic mass372.230072 Da
  • ChemSpider ID16736557
  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,2R,10R,11R,14S,15R)-15-Acetyl-17-ethyl-14-methyl-16,18-dioxapentacyclo[,14.02,11.05,10]icos-5-en-7-on [German] [ACD/IUPAC Name]
(1R,2R,10R,11R,14S,15R)-15-Acetyl-17-ethyl-14-methyl-16,18-dioxapentacyclo[,14.02,11.05,10]icos-5-en-7-one [ACD/IUPAC Name]
(1R,2R,10R,11R,14S,15R)-15-Acétyl-17-éthyl-14-méthyl-16,18-dioxapentacyclo[,14.02,11.05,10]icos-5-én-7-one [French] [ACD/IUPAC Name]
1,4a-Ethano-4aH-phenanthro[1,2-d][1,3]dioxin-8(6H)-one, 1-acetyl-3-ethyl-1,4b,5,9,10,10a,10b,11,12,12a-decahydro-12a-methyl-, (1R,4aR,4bR,10aR,10bR,12aS)- [ACD/Index Name]
23873-85-0 [RN]
245-922-6 [EINECS]
Proligestone [Wiki]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 224.5±30.2 °C
Index of Refraction: 1.559
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 125.98
ACD/KOC (pH 5.5): 1109.20
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 125.98
ACD/KOC (pH 7.4): 1109.20
Polar Surface Area: 53 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 315.0±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.78E-006 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):  0.9925
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1698 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 :   1.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -8.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6626
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6773  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5534
 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):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 12.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.5174 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  276
      Log Koc:  2.441 

 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 = 2.599 (BCF = 396.9)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.13E+006  hours   (3.387E+005 days)
    Half-Life from Model Lake : 8.869E+007  hours   (3.695E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.000359        1.35         1000       
   Water     3.85            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.41            3.89e+004    0          
     Persistence Time: 8.18e+003 hr


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