ChemSpider 2D Image | 20-hydroxy Prostaglandin E2 | C20H32O6

20-hydroxy Prostaglandin E2

  • Molecular FormulaC20H32O6
  • Average mass368.465 Da
  • Monoisotopic mass368.219879 Da
  • ChemSpider ID4446161
  • 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,11α,13E,15S)-11,15,20-Trihydroxy-9-oxoprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]
(5Z,11α,13E,15S)-11,15,20-Trihydroxy-9-oxoprosta-5,13-dien-1-säure [German] [ACD/IUPAC Name]
20-hydroxy Prostaglandin E2
57930-95-7 [RN]
Acide (5Z,11α,13E,15S)-11,15,20-trihydroxy-9-oxoprosta-5,13-dién-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 11,15,20-trihydroxy-9-oxo-, (5Z,11α,13E,15S)- [ACD/Index Name]
(5Z,11(α),13E,15S)-11,15-Dihydroxy-9-oxo-prosta-5,13-dien-1-oate
(5Z,11(α),13E,15S)-11,15-Dihydroxy-9-oxo-prosta-5,13-dien-1-oic acid
(5Z)-7-[(1R,2R,3R)-2-[(1E,3S)-3,8-dihydroxyoct-1-en-1-yl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
(5Z,13E,15S)-11α,15,20-trihydroxy-9-oxoprosta-5,13-dien-1-oic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA03010014 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 610.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.0±6.0 kJ/mol
Flash Point: 336.9±28.0 °C
Index of Refraction: 1.577
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.73
ACD/LogD (pH 7.4): -2.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 304.4±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-015  (Modified Grain method)
    Subcooled liquid VP: 2.21E-013 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):  209.9
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13191 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 :   5.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.425E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -13.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1278
   Biowin2 (Non-Linear Model)     :   0.7892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2069  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0678  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8741
   Biowin6 (MITI Non-Linear Model):   0.6449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8016
 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):  2.95E-011 Pa (2.21E-013 mm Hg)
  Log Koa (Koawin est  ): 15.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+005 
       Octanol/air (Koa) model:  1.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.5929 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 182.7929 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.766 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.702 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.09
      Log Koc:  1.207 

 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: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.965E+012  hours   (8.187E+010 days)
    Half-Life from Model Lake : 2.143E+013  hours   (8.931E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.0343          0.626        1000       
   Water     26.5            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.099           3.24e+003    0          
     Persistence Time: 536 hr




                    

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