ChemSpider 2D Image | 19,19-Difluoroandrost-4-en-17-one | C19H26F2O

19,19-Difluoroandrost-4-en-17-one

  • Molecular FormulaC19H26F2O
  • Average mass308.406 Da
  • Monoisotopic mass308.195160 Da
  • ChemSpider ID115909

  • 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-17-on [German] [ACD/IUPAC Name]
19,19-Difluoroandrost-4-en-17-one [ACD/IUPAC Name]
19,19-Difluoroandrost-4-én-17-one [French] [ACD/IUPAC Name]
Androst-4-en-17-one, 19,19-difluoro- [ACD/Index Name]
(8S,9S,10S,13S,14S)-10-(Difluoromethyl)-13-methyl-2,3,7,8,9,10,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17(6H)-one
129400-04-0 [RN]
19,19-Dfao
19,19-Difluoroandrost-en-17-one
Androst-en-17-one, 19,19-difluoro-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 396.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 151.0±22.1 °C
Index of Refraction: 1.519
Molar Refractivity: 81.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 802.81
ACD/KOC (pH 5.5): 4175.63
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 802.81
ACD/KOC (pH 7.4): 4175.63
Polar Surface Area: 17 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 37.0±5.0 dyne/cm
Molar Volume: 269.6±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00029 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):  2.212
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6141 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.623E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -1.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2397
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0709  (months      )
   Biowin4 (Primary Survey Model) :   3.0737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2531
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5050
 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):  0.0387 Pa (0.00029 mm Hg)
  Log Koa (Koawin est  ): 5.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-005 
       Octanol/air (Koa) model:  1.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00279 
       Mackay model           :  0.00617 
       Octanol/air (Koa) model:  1.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.8466 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.079E+004
      Log Koc:  4.958 

 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 = 2.632 (BCF = 428.2)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000716 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.228  hours
    Half-Life from Model Lake :      182.5  hours   (7.603 days)

 Removal In Wastewater Treatment:
    Total removal:              56.12  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    43.04  percent
    Total to Air:               12.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0707          1.37         1000       
   Water     6.77            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  4.49            1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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