ChemSpider 2D Image | Fluperolone acetate | C24H31FO6

Fluperolone acetate

  • Molecular FormulaC24H31FO6
  • Average mass434.498 Da
  • Monoisotopic mass434.210480 Da
  • ChemSpider ID59639

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S)-1-[(8S,9R,10S,11S,13S,14S,17R)-9-Fluor-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-1-oxo-2-propanyl-acetat (non-preferred n ame) [German] [ACD/IUPAC Name]
(2S)-1-[(8S,9R,10S,11S,13S,14S,17R)-9-Fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-1-oxo-2-propanyl acetate (non-preferred name) [ACD/IUPAC Name]
(2S)-1-[(8S,9R,10S,11S,13S,14S,17R)-9-Fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl acetate (non-preferred name)
2119-75-7 [RN]
218-327-4 [EINECS]
21-Methyl-9a-fluoroprednisolone Acetate
9-Fluoro-11b,17a-dihydroxy-17(S)-lactoylandrosta-1,4-dien-3-one 17b-Acetate
Acétate de (2S)-1-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-diméthyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-17-yl]-1-oxo-2-propanyle (non-prefe rred name) [French] [ACD/IUPAC Name]
DOL7Q9DPF9
Fluperolone acetate [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P 1742 [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: 580.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.7±6.0 kJ/mol
Flash Point: 304.9±30.1 °C
Index of Refraction: 1.571
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: 2.81
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.97
ACD/KOC (pH 5.5): 675.17
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.97
ACD/KOC (pH 7.4): 675.16
Polar Surface Area: 101 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 334.0±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-013  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  14.72
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8837 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]:  9.011E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -9.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1515
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6457  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5532
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1664
 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):  3.52E-009 Pa (2.64E-011 mm Hg)
  Log Koa (Koawin est  ): 11.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  852 
       Octanol/air (Koa) model:  0.224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5540 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.929 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    :  24.48
      Log Koc:  1.389 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.196 (BCF = 15.7)
       log Kow used: 2.46 (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:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0458          3.26         1000       
   Water     16.1            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  0.135           3.89e+004    0          
     Persistence Time: 2.81e+003 hr

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