ChemSpider 2D Image | (11alpha)-17,17-Difluoro-11-hydroxy-9,16-dioxoprostan-1-oic acid | C20H32F2O5

(11α)-17,17-Difluoro-11-hydroxy-9,16-dioxoprostan-1-oic acid

  • Molecular FormulaC20H32F2O5
  • Average mass390.462 Da
  • Monoisotopic mass390.221771 Da
  • ChemSpider ID8040891

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(11α)-17,17-Difluor-11-hydroxy-9,16-dioxoprostan-1-säure [German] [ACD/IUPAC Name]
(11α)-17,17-Difluoro-11-hydroxy-9,16-dioxoprostan-1-oic acid [ACD/IUPAC Name]
Acide (11α)-17,17-difluoro-11-hydroxy-9,16-dioxoprostan-1-oïque [French] [ACD/IUPAC Name]
Prostan-1-oic acid, 17,17-difluoro-11-hydroxy-9,16-dioxo-, (11α)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 279.9±30.1 °C
Index of Refraction: 1.476
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 52.28
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 341.6±3.0 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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-012  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  28.65
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.736 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.859E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -13.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6228
   Biowin2 (Non-Linear Model)     :   0.0322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8317
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2423
 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):  5.61E-008 Pa (4.21E-010 mm Hg)
  Log Koa (Koawin est  ): 16.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.4 
       Octanol/air (Koa) model:  2.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4759 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  40.05
      Log Koc:  1.603 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+012  hours   (5.766E+010 days)
    Half-Life from Model Lake :  1.51E+013  hours   (6.29E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       1.78e-005       5.19         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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