ChemSpider 2D Image | Solsolona | C24H32O6

Solsolona

  • Molecular FormulaC24H32O6
  • Average mass416.507 Da
  • Monoisotopic mass416.219879 Da
  • ChemSpider ID5666

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(6a,11b)-21-(Acetyloxy)-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione
(6α,11β)-11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate [ACD/IUPAC Name]
(6α,11β)-11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl-acetat [German] [ACD/IUPAC Name]
2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl acetate
2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethylacetat
200-171-3 [EINECS]
21-Acetoxy-11b,17-dihydroxy-6a-methylpregna-1,4-diene-3,20-dione
53-36-1 [RN]
6a-Methylprednisolone 21-Acetate
6-METHYLPREDNISOLONE ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

43502P7F0P [DBID]
3176535 [DBID]
C08179 [DBID]
D00979 [DBID]
NSC 48985 [DBID]
NSC48985 [DBID]
U 8210 [DBID]
UNII:43502P7F0P [DBID]
UNII-43502P7F0P [DBID]
ZINC03875363 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 582.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.0±6.0 kJ/mol
Flash Point: 196.5±23.6 °C
Index of Refraction: 1.580
Molar Refractivity: 109.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.98
ACD/KOC (pH 5.5): 675.30
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.98
ACD/KOC (pH 7.4): 675.29
Polar Surface Area: 101 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 329.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-013  (Modified Grain method)
    MP  (exp database):  205-208 deg C
    Subcooled liquid VP: 1.4E-011 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):  15.77
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6086 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 :   3.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.082E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -9.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3440
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8976  (months      )
   Biowin4 (Primary Survey Model) :   3.1005  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6270
   Biowin6 (MITI Non-Linear Model):   0.0917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4414
 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):  1.87E-009 Pa (1.4E-011 mm Hg)
  Log Koa (Koawin est  ): 12.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+003 
       Octanol/air (Koa) model:  0.562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4271 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.772 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.52
      Log Koc:  1.191 

 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 = 1.271 (BCF = 18.65)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.08E+008  hours   (1.283E+007 days)
    Half-Life from Model Lake :  3.36E+009  hours   (1.4E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.0784          3.03         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  0.178           1.3e+004     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


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