ChemSpider 2D Image | (5Z,13E,15S)-15-Hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid | C20H30O4

(5Z,13E,15S)-15-Hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID4444404
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5Z,13E,15S)-15-Hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid [ACD/IUPAC Name]
(5Z,13E,15S)-15-Hydroxy-9-oxoprosta-5,8(12),13-trien-1-säure [German] [ACD/IUPAC Name]
Acide (5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,8(12),13-trién-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,8(12),13-trien-1-oic acid, 15-hydroxy-9-oxo-, (5Z,13E,15S)- [ACD/Index Name]
(5Z)-7-{2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoic acid
(Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-keto-1-cyclopentenyl]hept-5-enoic acid
(Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopentenyl]hept-5-enoic acid
15S-hydroxy-9-oxo-5Z,8(12),13E-prostatrienoic acid
28548-75-6 [RN]

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

C05954 [DBID]
CHEBI:28099 [DBID]
LMFA03010018 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 537.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.6±6.0 kJ/mol
Flash Point: 292.6±26.6 °C
Index of Refraction: 1.564
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 64.38
ACD/KOC (pH 5.5): 398.86
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 6.35
Polar Surface Area: 75 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 299.1±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-012  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  3.433
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.627E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -11.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9350
   Biowin2 (Non-Linear Model)     :   0.8039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2605  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1271  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5864
   Biowin6 (MITI Non-Linear Model):   0.4465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1256
 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):  7.21E-008 Pa (5.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.6 
       Octanol/air (Koa) model:  2.52E+003 
   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 = 312.2071 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 319.8071 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.667 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.080 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   423.669983 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   430.669983 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.895 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.832 Min (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    :  105.8
      Log Koc:  2.025 

 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: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.696E+009  hours   (1.957E+008 days)
    Half-Life from Model Lake : 5.123E+010  hours   (2.135E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00536         0.0602       1000       
   Water     19.7            208          1000       
   Soil      66.9            416          1000       
   Sediment  13.4            1.87e+003    0          
     Persistence Time: 379 hr


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