ChemSpider 2D Image | (6alpha)-17-Hydroxy-6-methyl-3,20-dioxopregn-4-en-21-yl acetate | C24H34O5

(6α)-17-Hydroxy-6-methyl-3,20-dioxopregn-4-en-21-yl acetate

  • Molecular FormulaC24H34O5
  • Average mass402.524 Da
  • Monoisotopic mass402.240631 Da
  • ChemSpider ID141191

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(6α)-17-Hydroxy-6-methyl-3,20-dioxopregn-4-en-21-yl acetate [ACD/IUPAC Name]
(6α)-17-Hydroxy-6-methyl-3,20-dioxopregn-4-en-21-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (6α)-17-hydroxy-6-méthyl-3,20-dioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 21-(acetyloxy)-17-hydroxy-6-methyl-, (6α)- [ACD/Index Name]
3386-03-6 [RN]

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

Mhdcc-21 [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: 542.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.3±6.0 kJ/mol
Flash Point: 180.7±23.6 °C
Index of Refraction: 1.553
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.52
ACD/KOC (pH 5.5): 2100.99
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.52
ACD/KOC (pH 7.4): 2100.97
Polar Surface Area: 81 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 338.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-012  (Modified Grain method)
    Subcooled liquid VP: 6.61E-010 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):  4.411
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -8.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1920
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7685  (months      )
   Biowin4 (Primary Survey Model) :   2.9912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5418
   Biowin6 (MITI Non-Linear Model):   0.1080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8267
 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):  8.81E-008 Pa (6.61E-010 mm Hg)
  Log Koa (Koawin est  ): 11.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34 
       Octanol/air (Koa) model:  0.215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2846 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  310.4
      Log Koc:  2.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.308 (BCF = 203.1)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.175E+006  hours   (2.156E+005 days)
    Half-Life from Model Lake : 5.645E+007  hours   (2.352E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0524          2.21         1000       
   Water     12.8            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  3.09            1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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