ChemSpider 2D Image | paramethasone | C22H29FO5

paramethasone

  • Molecular FormulaC22H29FO5
  • Average mass392.461 Da
  • Monoisotopic mass392.199890 Da
  • ChemSpider ID5664
  • defined stereocentres - 9 of 9 defined stereocentres


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

(6a,11b,16a)-6-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
(6α,11β,16α)-6-Fluor-11,17,21-trihydroxy-16-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(6α,11β,16α)-6-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(6α,11β,16α)-6-Fluoro-11,17,21-trihydroxy-16-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
(6α,16α)-6-Fluor-11,17,21-trihydroxy-16-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(6α,16α)-6-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(6α,16α)-6-Fluoro-11,17,21-trihydroxy-16-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
1096
16a-Methyl-6a-fluoroprednisolone
16α-Methyl-6α-fluoroprednisolone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07413 [DBID]
CS 1483 [DBID]
HSDB 3376 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.7±6.0 kJ/mol
Flash Point: 300.6±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 100.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.14
ACD/KOC (pH 5.5): 219.95
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.14
ACD/KOC (pH 7.4): 219.95
Polar Surface Area: 95 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 297.0±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-014  (Modified Grain method)
    Subcooled liquid VP: 7.96E-012 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):  124.1
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.575 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 :   7.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.884E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3400
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9705  (months      )
   Biowin4 (Primary Survey Model) :   3.0356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5256
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2415
 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):  1.06E-009 Pa (7.96E-012 mm Hg)
  Log Koa (Koawin est  ): 7.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+003 
       Octanol/air (Koa) model:  4.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6107 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.744 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    :  100.6
      Log Koc:  2.003 

 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 = 0.597 (BCF = 3.956)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.622E+004  hours   (676 days)
    Half-Life from Model Lake : 1.772E+005  hours   (7382 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.135           2.99         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 975 hr




                    

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