ChemSpider 2D Image | 6-Chloro-16-methylene-3,20-dioxo-19-norpregna-4,6-dien-17-yl acetate | C23H27ClO4

6-Chloro-16-methylene-3,20-dioxo-19-norpregna-4,6-dien-17-yl acetate

  • Molecular FormulaC23H27ClO4
  • Average mass402.911 Da
  • Monoisotopic mass402.159790 Da
  • ChemSpider ID19987291

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

19-Norpregna-4,6-diene-3,20-dione, 17-(acetyloxy)-6-chloro-16-methylene-
19-Norpregna-4,6-diene-3,20-dione, 6-chloro-17-hydroxy-16-methylene-, acetate
6-Chlor-16-methylen-3,20-dioxo-19-norpregna-4,6-dien-17-yl-acetat [German] [ACD/IUPAC Name]
6-Chloro-16-methylene-3,20-dioxo-19-norpregna-4,6-dien-17-yl acetate [ACD/IUPAC Name]
Acétate de 6-chloro-16-méthylène-3,20-dioxo-19-norprégna-4,6-dién-17-yle [French] [ACD/IUPAC Name]
Estra-4,6-dien-3-one, 17-acetyl-17-(acetyloxy)-6-chloro-16-methylene-, (17α)- [ACD/Index Name]
27241-00-5 [RN]
6-Chloro-16-methylene-17α-hydroxy-19-nor-4,6-pregnadiene-3,20-dione 17-acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 178.9±29.1 °C
Index of Refraction: 1.569
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 400.60
ACD/KOC (pH 5.5): 2538.78
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 400.60
ACD/KOC (pH 7.4): 2538.78
Polar Surface Area: 60 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 323.9±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  1.361
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4484 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 :   4.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -7.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2643
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8066  (months      )
   Biowin4 (Primary Survey Model) :   3.0434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4034
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4340
 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):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 11.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  0.0962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.5454 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 =     6.031317 E-17 cm3/molecule-sec
      Half-Life =     0.190 Days (at 7E11 mol/cm3)
      Half-Life =      4.560 Hrs
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6193
      Log Koc:  3.792 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.710E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.104  years  
  Kb Half-Life at pH 7:      81.039  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.306 (BCF = 202.4)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.369E+006  hours   (9.873E+004 days)
    Half-Life from Model Lake : 2.585E+007  hours   (1.077E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00928         1.44         1000       
   Water     9.76            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  2.29            1.3e+004     0          
     Persistence Time: 2.48e+003 hr

Click to predict properties on the Chemicalize site


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