ChemSpider 2D Image | Medrysone | C22H32O3

Medrysone

  • Molecular FormulaC22H32O3
  • Average mass344.488 Da
  • Monoisotopic mass344.235138 Da
  • ChemSpider ID216968
  • defined stereocentres - 8 of 8 defined stereocentres


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Featured data source



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

(6a,11b)-11-Hydroxy-6-methylpregn-4-ene-3,20-dione
(6S,8S,9S,10R,11S,13S,14S,17S)-17-Acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-on
(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
(6S,8S,9S,10R,11S,13S,14S,17S)-17-acétyl-11-hydroxy-6,10,13-triméthyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-3-one
(6α)-11-Hydroxy-6-methylpregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(6α)-11-hydroxy-6-methylpregn-4-ene-3,20-dione [ACD/IUPAC Name]
(6α)-11-Hydroxy-6-méthylprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
(6α,11β)-11-Hydroxy-6-methylpregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(6α,11β)-11-Hydroxy-6-methylpregn-4-ene-3,20-dione [ACD/IUPAC Name]
(6α,11β)-11-Hydroxy-6-méthylprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GSH 1043 [DBID]
U 8471 [DBID]
C14643 [DBID]
D02289 [DBID]
M0388_SIGMA [DBID]
MLS000028714 [DBID]
NSC 63278 [DBID]
NSC63278 [DBID]
Prestwick_89 [DBID]
Prestwick0_000743 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 492.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.5±6.0 kJ/mol
Flash Point: 265.7±25.2 °C
Index of Refraction: 1.552
Molar Refractivity: 97.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.18
ACD/KOC (pH 5.5): 1129.30
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.18
ACD/KOC (pH 7.4): 1129.30
Polar Surface Area: 54 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 303.7±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-010  (Modified Grain method)
    MP  (exp database):  156.5 deg C
    Subcooled liquid VP: 1.15E-008 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):  144.9
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.599 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 :   3.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -9.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3881
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1286  (months      )
   Biowin4 (Primary Survey Model) :   3.1288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4200
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3586
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  0.676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.4920 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  660.4
      Log Koc:  2.820 

 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 = 1.260 (BCF = 18.21)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.45E+008  hours   (1.437E+007 days)
    Half-Life from Model Lake : 3.763E+009  hours   (1.568E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.000846        2.05         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.134           1.3e+004     0          
     Persistence Time: 2.39e+003 hr




                    

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