ChemSpider 2D Image | (9alpha,11alpha,13E,15S)-5,9,11,15-Tetrahydroxy-6-oxoprost-13-en-1-oic acid | C20H34O7

(9α,11α,13E,15S)-5,9,11,15-Tetrahydroxy-6-oxoprost-13-en-1-oic acid

  • Molecular FormulaC20H34O7
  • Average mass386.480 Da
  • Monoisotopic mass386.230438 Da
  • ChemSpider ID4943252
  • 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

(9α,11α,13E,15S)-5,9,11,15-Tetrahydroxy-6-oxoprost-13-en-1-oic acid [ACD/IUPAC Name]
(9α,11α,13E,15S)-5,9,11,15-Tetrahydroxy-6-oxoprost-13-en-1-säure [German] [ACD/IUPAC Name]
Acide (9α,11α,13E,15S)-5,9,11,15-tétrahydroxy-6-oxoprost-13-én-1-oïque [French] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 5,9,11,15-tetrahydroxy-6-oxo-, (9α,11α,13E,15S)- [ACD/Index Name]
5(6)Oxido-pgi1
5-Hydroxy-6-keto-pgf1α
5-Hydroxy-6-ketoprostaglandin F1α
7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]CYCLOPENTYL]-5-HYDROXY-6-OXOHEPTANOIC ACID
98093-82-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 335.4±28.0 °C
Index of Refraction: 1.576
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.46
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 308.7±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-016  (Modified Grain method)
    Subcooled liquid VP: 8.78E-014 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):  417.6
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21639 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 :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.347E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3864
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6254  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4403  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8821
   Biowin6 (MITI Non-Linear Model):   0.5949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5317
 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):  1.17E-011 Pa (8.78E-014 mm Hg)
  Log Koa (Koawin est  ): 12.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+005 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5249 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 116.1249 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.183 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.105 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 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    :  23.36
      Log Koc:  1.369 

 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: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+010  hours   (4.748E+008 days)
    Half-Life from Model Lake : 1.243E+011  hours   (5.18E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.191           1.12         1000       
   Water     35              208          1000       
   Soil      64.7            416          1000       
   Sediment  0.0804          1.87e+003    0          
     Persistence Time: 263 hr




                    

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