ChemSpider 2D Image | 2835 | C23H31FO4

2835

  • Molecular FormulaC23H31FO4
  • Average mass390.488 Da
  • Monoisotopic mass390.220642 Da
  • ChemSpider ID180949
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(11b,16a)-9-Fluoro-11,21-dihydroxy-16,17-dimethylpregna-1,4-diene-3,20-dione
(11β,16α)-9-Fluor-11,21-dihydroxy-16,17-dimethylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(11β,16α)-9-Fluoro-11,21-dihydroxy-16,17-dimethylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(11β,16α)-9-Fluoro-11,21-dihydroxy-16,17-diméthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
25092-07-3 [RN]
2835
9a-Fluoro-11b,21-dihydroxy-16a,17-dimethylpregna-1,4-diene-3,20-dione
9α-Fluoro-11β,21-dihydroxy-16α,17-dimethylpregna-1,4-diene-3,20-dione
B506X74MK0
Dimesone
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 275.3±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 103.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.20
ACD/KOC (pH 5.5): 900.83
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.20
ACD/KOC (pH 7.4): 900.82
Polar Surface Area: 75 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 315.1±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):  486.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-010 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):  23.43
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.819 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 :   6.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.320E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -7.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1570
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7627  (months      )
   Biowin4 (Primary Survey Model) :   2.8850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5943
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8542
 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):  2.19E-008 Pa (1.64E-010 mm Hg)
  Log Koa (Koawin est  ): 10.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  137 
       Octanol/air (Koa) model:  0.0035 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8914 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.836 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    :  95.97
      Log Koc:  1.982 

 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 = 1.261 (BCF = 18.24)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.9E+006  hours   (7.916E+004 days)
    Half-Life from Model Lake : 2.073E+007  hours   (8.636E+005 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       0.0856          3.12         1000       
   Water     18.9            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  0.178           1.3e+004     0          
     Persistence Time: 1.49e+003 hr




                    

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