ChemSpider 2D Image | (5Z,13E,15R,16R)-16-Fluoro-15-hydroxy-9-oxoprosta-5,13-dien-1-oic acid | C20H31FO4

(5Z,13E,15R,16R)-16-Fluoro-15-hydroxy-9-oxoprosta-5,13-dien-1-oic acid

  • Molecular FormulaC20H31FO4
  • Average mass354.456 Da
  • Monoisotopic mass354.220642 Da
  • ChemSpider ID4943552
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5Z,13E,15R,16R)-16-Fluor-15-hydroxy-9-oxoprosta-5,13-dien-1-säure [German] [ACD/IUPAC Name]
(5Z,13E,15R,16R)-16-Fluoro-15-hydroxy-9-oxoprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]
69900-71-6 [RN]
Acide (5Z,13E,15R,16R)-16-fluoro-15-hydroxy-9-oxoprosta-5,13-dién-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 16-fluoro-15-hydroxy-9-oxo-, (5Z,13E,15R,16R)- [ACD/Index Name]
(5Z)-7-[(1R,2R)-2-[(1E,3R,4R)-4-FLUORO-3-HYDROXYOCT-1-EN-1-YL]-5-OXOCYCLOPENTYL]HEPT-5-ENOIC ACID
16-Fluoro-15-hydroxy-9-oxoprosta-5,13-dienoic acid
Ro 22-1327
Ro-22-1327

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

U16FYA380Z [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 524.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.9±6.0 kJ/mol
Flash Point: 271.0±30.1 °C
Index of Refraction: 1.532
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 19.61
ACD/KOC (pH 5.5): 171.59
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.74
Polar Surface Area: 75 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 315.7±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-011  (Modified Grain method)
    Subcooled liquid VP: 1.26E-009 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):  6.502
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -10.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9255
   Biowin2 (Non-Linear Model)     :   0.7553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2163  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0982  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4691
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2386
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 14.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.9819 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 151.1819 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.944 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  288.4
      Log Koc:  2.460 

 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: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+009  hours   (5.397E+007 days)
    Half-Life from Model Lake : 1.413E+010  hours   (5.888E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0104          0.678        1000       
   Water     15.9            360          1000       
   Soil      77.7            720          1000       
   Sediment  6.35            3.24e+003    0          
     Persistence Time: 749 hr




                    

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