ChemSpider 2D Image | Dilar | C24H31FO6

Dilar

  • Molecular FormulaC24H31FO6
  • Average mass434.498 Da
  • Monoisotopic mass434.210480 Da
  • ChemSpider ID391984
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(6a,11b,16a)-21-(Acetyloxy)-6-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione
(6α,11β,16α)-6-Fluor-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl-acetat [German] [ACD/IUPAC Name]
(6α,11β,16α)-6-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate [ACD/IUPAC Name]
1597-82-6 [RN]
16a-Methyl-6a-fluoro-prednisolone-21-acetate
216-486-4 [EINECS]
6a-Fluoro-11b,17,21-trihydroxy-16a-methylpregna-1,4-diene-3,20-dione 21-Acetate
6α-Fluoro-11β,17,21-trihydroxy-16α-methylpregna-1,4-diene-3,20-dione 21-acetate
8X50N88ZDP
Acétate de (6α,11β,16α)-6-fluoro-11,17-dihydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C12656 [DBID]
D01229 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 584.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.2±6.0 kJ/mol
Flash Point: 307.1±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.44
ACD/KOC (pH 5.5): 456.48
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.44
ACD/KOC (pH 7.4): 456.47
Polar Surface Area: 101 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 334.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  15.8
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0394 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 :   7.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.813E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -9.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3355
   Biowin2 (Non-Linear Model)     :   0.0173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8578  (months      )
   Biowin4 (Primary Survey Model) :   3.0745  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5835
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2820
 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):  2.2E-009 Pa (1.65E-011 mm Hg)
  Log Koa (Koawin est  ): 11.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+003 
       Octanol/air (Koa) model:  0.209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1819 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.778 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    :  25.98
      Log Koc:  1.415 

 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 = 1.168 (BCF = 14.73)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+008  hours   (6.578E+006 days)
    Half-Life from Model Lake : 1.722E+009  hours   (7.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0854          3.04         1000       
   Water     20.4            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.154           1.3e+004     0          
     Persistence Time: 1.44e+003 hr




                    

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