ChemSpider 2D Image | 6-Ketoprogesterone | C21H28O3

6-Ketoprogesterone

  • Molecular FormulaC21H28O3
  • Average mass328.445 Da
  • Monoisotopic mass328.203857 Da
  • ChemSpider ID222301
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

2243-08-5 [RN]
2698PNJ55U
6-Ketoprogesterone [Wiki]
6-Oxoprogesterone
Pregn-4-en-3,6,20-trion [German] [ACD/IUPAC Name]
pregn-4-en-3,6,20-trione
Pregn-4-ene-3,6,20-trione [ACD/Index Name] [ACD/IUPAC Name]
Prégn-4-ène-3,6,20-trione [French] [ACD/IUPAC Name]
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,6(2H)-dione
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
More...

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

NSC76757 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 202.6±23.9 °C
Index of Refraction: 1.550
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.29
ACD/KOC (pH 5.5): 767.33
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.29
ACD/KOC (pH 7.4): 767.33
Polar Surface Area: 51 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 285.8±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  6.584
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.5 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 :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.958E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2438
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9816  (months      )
   Biowin4 (Primary Survey Model) :   3.0003  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4187
   Biowin6 (MITI Non-Linear Model):   0.0807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0026
 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):  0.000557 Pa (4.18E-006 mm Hg)
  Log Koa (Koawin est  ): 12.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00538 
       Octanol/air (Koa) model:  1.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.4030 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.253 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.321E+004
      Log Koc:  4.121 

 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 = 2.098 (BCF = 125.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.039E+007  hours   (3.349E+006 days)
    Half-Life from Model Lake : 8.769E+008  hours   (3.654E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       7.92e-005       2.47         1000       
   Water     8.99            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form