ChemSpider 2D Image | (1beta,5beta,6alpha,11beta,16alpha)-6,9-Difluoro-11,17,21-trihydroxy-16-methyl-1,5-cyclopregn-3-ene-2,20-dione | C22H28F2O5

(1β,5β,6α,11β,16α)-6,9-Difluoro-11,17,21-trihydroxy-16-methyl-1,5-cyclopregn-3-ene-2,20-dione

  • Molecular FormulaC22H28F2O5
  • Average mass410.452 Da
  • Monoisotopic mass410.190491 Da
  • ChemSpider ID9255248
  • defined stereocentres - 9 of 11 defined stereocentres


More details:






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

(1β,5β,6α,11β,16α)-6,9-Difluor-11,17,21-trihydroxy-16-methyl-1,5-cyclopregn-3-en-2,20-dion [German] [ACD/IUPAC Name]
(1β,5β,6α,11β,16α)-6,9-Difluoro-11,17,21-trihydroxy-16-methyl-1,5-cyclopregn-3-ene-2,20-dione [ACD/IUPAC Name]
(1β,5β,6α,11β,16α)-6,9-Difluoro-11,17,21-trihydroxy-16-méthyl-1,5-cycloprégn-3-ène-2,20-dione [French] [ACD/IUPAC Name]
1,5-Cyclopregn-3-ene-2,20-dione, 6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (1β,5β,6α,11β,16α)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 298.4±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.77
ACD/KOC (pH 5.5): 177.88
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.77
ACD/KOC (pH 7.4): 177.87
Polar Surface Area: 95 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 290.8±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-013  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  152.4
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.345 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 :   1.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0364
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5065  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7028  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6185
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8364
 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):  3.64E-009 Pa (2.73E-011 mm Hg)
  Log Koa (Koawin est  ): 6.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  824 
       Octanol/air (Koa) model:  1.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0639 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  160.8
      Log Koc:  2.206 

 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 = 0.416 (BCF = 2.608)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+004  hours   (437.5 days)
    Half-Life from Model Lake : 1.147E+005  hours   (4779 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           3.39         1000       
   Water     44.9            4.32e+003    1000       
   Soil      54.9            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 1.19e+003 hr




                    

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