ChemSpider 2D Image | 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one | C21H29ClO3

3β-(Acetyloxy)-5β-methyl-6β-chloroestr-9-en-17-one

  • Molecular FormulaC21H29ClO3
  • Average mass364.906 Da
  • Monoisotopic mass364.180511 Da
  • ChemSpider ID216984

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3β,5β,6β)-6-Chlor-5-methyl-17-oxoestr-9-en-3-yl-acetat [German] [ACD/IUPAC Name]
(3β,5β,6β)-6-Chloro-5-methyl-17-oxoestr-9-en-3-yl acetate [ACD/IUPAC Name]
3β-(Acetyloxy)-5β-methyl-6β-chloroestr-9-en-17-one
Acétate de (3β,5β,6β)-6-chloro-5-méthyl-17-oxoestr-9-én-3-yle [French] [ACD/IUPAC Name]
Estr-9-en-17-one, 3-(acetyloxy)-6-chloro-5-methyl-, (3β,5β,6β)- [ACD/Index Name]
6961-53-1 [RN]

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

C14957 [DBID]
NSC63297 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 471.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 162.8±27.7 °C
Index of Refraction: 1.548
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1415.26
ACD/KOC (pH 5.5): 6265.66
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1415.26
ACD/KOC (pH 7.4): 6265.66
Polar Surface Area: 43 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 306.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-008  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  1.078
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.037 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.189E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -5.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2756
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9131  (months      )
   Biowin4 (Primary Survey Model) :   3.1205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4331
   Biowin6 (MITI Non-Linear Model):   0.0416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1081
 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):  0.000296 Pa (2.22E-006 mm Hg)
  Log Koa (Koawin est  ): 9.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.00067 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.268 
       Mackay model           :  0.448 
       Octanol/air (Koa) model:  0.0509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.2486 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.072E+004
      Log Koc:  4.316 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.276E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.722  years  
  Kb Half-Life at pH 7:      17.218  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.608 (BCF = 405.6)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6250  hours   (260.4 days)
    Half-Life from Model Lake : 6.834E+004  hours   (2848 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0118          0.436        1000       
   Water     12.6            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  7.77            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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