ChemSpider 2D Image | (11beta,16alpha)-9-Fluoro-11,17-dihydroxy-21-[(2-isothiocyanatoethyl)sulfanyl]-16-methylpregna-1,4-diene-3,20-dione | C25H32FNO4S2

(11β,16α)-9-Fluoro-11,17-dihydroxy-21-[(2-isothiocyanatoethyl)sulfanyl]-16-methylpregna-1,4-diene-3,20-dione

  • Molecular FormulaC25H32FNO4S2
  • Average mass493.654 Da
  • Monoisotopic mass493.175690 Da
  • ChemSpider ID56749

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(11β,16α)-9-Fluor-11,17-dihydroxy-21-[(2-isothiocyanatoethyl)sulfanyl]-16-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(11β,16α)-9-Fluoro-11,17-dihydroxy-21-[(2-isothiocyanatoethyl)sulfanyl]-16-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(11β,16α)-9-Fluoro-11,17-dihydroxy-21-[(2-isothiocyanatoéthyl)sulfanyl]-16-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-21-[(2-isothiocyanatoethyl)thio]-16-methyl-, (11β,16α)- [ACD/Index Name]
131567-23-2 [RN]
Dexamethasone 21-(β-isothiocyanatoethyl)thioether
Dex-ncs

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

Density: 1.4±0.1 g/cm3
Boiling Point: 654.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±6.0 kJ/mol
Flash Point: 349.8±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 130.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1594.88
ACD/KOC (pH 5.5): 6825.14
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1594.85
ACD/KOC (pH 7.4): 6825.01
Polar Surface Area: 144 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 359.4±7.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-016  (Modified Grain method)
    Subcooled liquid VP: 8.25E-014 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):  1.768
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82705 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiocyanates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.662E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -10.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0508
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3748  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6068  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2247
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8554
 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):  1.1E-011 Pa (8.25E-014 mm Hg)
  Log Koa (Koawin est  ): 14.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E+005 
       Octanol/air (Koa) model:  27.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1828 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 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    :  162.6
      Log Koc:  2.211 

 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 = 1.688 (BCF = 48.71)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.748E+009  hours   (1.978E+008 days)
    Half-Life from Model Lake : 5.179E+010  hours   (2.158E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0277          2.66         1000       
   Water     8.79            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.321           3.89e+004    0          
     Persistence Time: 4e+003 hr

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