ChemSpider 2D Image | 19,19-Difluoroandrost-4-ene-3,6,17-trione | C19H22F2O3

19,19-Difluoroandrost-4-ene-3,6,17-trione

  • Molecular FormulaC19H22F2O3
  • Average mass336.373 Da
  • Monoisotopic mass336.153687 Da
  • ChemSpider ID8195466

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

19,19-Difluorandrost-4-en-3,6,17-trion [German] [ACD/IUPAC Name]
19,19-Difluoroandrost-4-ene-3,6,17-trione [ACD/IUPAC Name]
19,19-Difluoroandrost-4-ène-3,6,17-trione [French] [ACD/IUPAC Name]
Androst-4-ene-3,6,17-trione, 19,19-difluoro- [ACD/Index Name]
147900-24-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 473.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 178.0±22.9 °C
Index of Refraction: 1.535
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.89
ACD/KOC (pH 5.5): 316.94
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.89
ACD/KOC (pH 7.4): 316.94
Polar Surface Area: 51 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 263.4±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-007  (Modified Grain method)
    Subcooled liquid VP: 9.13E-006 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):  51.43
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.702 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 :   2.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.547E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -8.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2400
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9641  (months      )
   Biowin4 (Primary Survey Model) :   2.9889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3660
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0487
 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):  0.00122 Pa (9.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00246 
       Octanol/air (Koa) model:  0.0685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0817 
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.846 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.8390 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.179 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): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.374E+004
      Log Koc:  4.138 

 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 = 1.250 (BCF = 17.78)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.616E+007  hours   (1.506E+006 days)
    Half-Life from Model Lake : 3.944E+008  hours   (1.643E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000188        2.32         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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