ChemSpider 2D Image | (5Z,9beta,11alpha,13E,15S)-7-Fluoro-11,15-dihydroxy-6,9-epoxyprosta-5,13-dien-1-oic acid | C20H31FO5

(5Z,9β,11α,13E,15S)-7-Fluoro-11,15-dihydroxy-6,9-epoxyprosta-5,13-dien-1-oic acid

  • Molecular FormulaC20H31FO5
  • Average mass370.456 Da
  • Monoisotopic mass370.215546 Da
  • ChemSpider ID4943432
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(5Z,9β,11α,13E,15S)-7-Fluor-11,15-dihydroxy-6,9-epoxyprosta-5,13-dien-1-säure [German] [ACD/IUPAC Name]
(5Z,9β,11α,13E,15S)-7-Fluoro-11,15-dihydroxy-6,9-epoxyprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]
Acide (5Z,9β,11α,13E,15S)-7-fluoro-11,15-dihydroxy-6,9-époxyprosta-5,13-dién-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 6,9-epoxy-7-fluoro-11,15-dihydroxy-, (5Z,9β,11α,13E,15S)- [ACD/Index Name]
5-[(2Z,3AR,4R,5R,6AR)-3-FLUORO-5-HYDROXY-4-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-HEXAHYDROCYCLOPENTA[B]FURAN-2-YLIDENE]PENTANOIC ACID
7-Fluoroprostacyclin
84217-11-8 [RN]
Pgi2-7-F
Prosta-5,13-dien-1-oic acid, 6,9-epoxy-7-fluoro-11,15-dihydroxy-, (5Z,9α,11α,13E,15S)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 275.6±30.1 °C
Index of Refraction: 1.535
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 10.19
ACD/KOC (pH 5.5): 104.16
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.65
Polar Surface Area: 87 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 310.3±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-013  (Modified Grain method)
    Subcooled liquid VP: 8.88E-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):  7.907
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.931E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -9.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7224
   Biowin2 (Non-Linear Model)     :   0.2771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3547  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2170  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5285
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5066
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.18E-008 Pa (8.88E-011 mm Hg)
  Log Koa (Koawin est  ): 13.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  253 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5870 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 212.1870 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.627 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.605 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.968746 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    56.968746 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.550 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.483 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  15.17
      Log Koc:  1.181 

 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: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.49E+008  hours   (1.871E+007 days)
    Half-Life from Model Lake : 4.898E+009  hours   (2.041E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0598          0.383        1000       
   Water     26.7            208          1000       
   Soil      72.1            416          1000       
   Sediment  1.2             1.87e+003    0          
     Persistence Time: 290 hr




                    

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