ChemSpider 2D Image | clomegestone acetate | C24H31ClO4

clomegestone acetate

  • Molecular FormulaC24H31ClO4
  • Average mass418.953 Da
  • Monoisotopic mass418.191101 Da
  • ChemSpider ID16736896
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(16a)-6-Chloro-16-methyl-3,20-dioxopregna-4,6-dien-17-yl Acetate
(16α)-6-Chlor-16-methyl-3,20-dioxopregna-4,6-dien-17-yl-acetat [German] [ACD/IUPAC Name]
(16α)-6-Chloro-16-methyl-3,20-dioxopregna-4,6-dien-17-yl acetate [ACD/IUPAC Name]
424-89-5 [RN]
6-Chloro-17-acetoxy-16a-methylpregna-4,6-diene-3,20-dione
6-Chloro-17-acetoxy-16α-methylpregna-4,6-diene-3,20-dione
6-Chloro-17-hydroxy-16α-methylpregna-4,6-diene-3,20-dione acetate
Acétate de (16α)-6-chloro-16-méthyl-3,20-dioxoprégna-4,6-dién-17-yle [French] [ACD/IUPAC Name]
clomegestone acetate
Pregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-chloro-16-methyl-, (16α)- [ACD/Index Name]
More...

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

8OIJ6341W7 [DBID]
SH 741 [DBID]
UNII:8OIJ6341W7 [DBID]
UNII-8OIJ6341W7 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 169.3±29.1 °C
Index of Refraction: 1.557
Molar Refractivity: 111.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 780.90
ACD/KOC (pH 5.5): 4093.75
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 780.90
ACD/KOC (pH 7.4): 4093.75
Polar Surface Area: 60 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 345.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-009  (Modified Grain method)
    Subcooled liquid VP: 2.01E-007 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):  0.4374
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.957E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -7.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0727
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5590  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4117
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7804
 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):  2.68E-005 Pa (2.01E-007 mm Hg)
  Log Koa (Koawin est  ): 11.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.802 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6700 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.752895 E-17 cm3/molecule-sec
      Half-Life =     1.522 Days (at 7E11 mol/cm3)
      Half-Life =     36.531 Hrs
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9575
      Log Koc:  3.981 

 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 = 2.661 (BCF = 457.7)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+006  hours   (6.667E+004 days)
    Half-Life from Model Lake : 1.745E+007  hours   (7.273E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.00623         3.18         1000       
   Water     4.17            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  4.51            3.89e+004    0          
     Persistence Time: 7.27e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form