ChemSpider 2D Image | 6-oxo-prostaglandin E1 | C20H32O6

6-oxo-prostaglandin E1

  • Molecular FormulaC20H32O6
  • Average mass368.465 Da
  • Monoisotopic mass368.219879 Da
  • ChemSpider ID4444412
  • 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

(11α,13E,15S)-11,15-Dihydroxy-6,9-dioxoprost-13-en-1-oic acid [ACD/IUPAC Name]
(11α,13E,15S)-11,15-Dihydroxy-6,9-dioxoprost-13-en-1-säure [German] [ACD/IUPAC Name]
6-oxo-prostaglandin E1
Acide (11α,13E,15S)-11,15-dihydroxy-6,9-dioxoprost-13-én-1-oïque [French] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 11,15-dihydroxy-6,9-dioxo-, (11α,13E,15S)- [ACD/Index Name]
6-keto PGE1
(13E,15S)-11α,15-dihydroxy-6,9-dioxoprost-13-en-1-oic acid
[67786-53-2]
6,9-DIOXO-11A,15S-DIHYDROXY-PROST-13E-EN-1-OIC ACID
6,9-Dioxo-11R,15S-dihydroxy-13E-prostenoate
More...

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

C05796 [DBID]
C05962 [DBID]
CHEBI:28269 [DBID]
LMFA03010012 [DBID]
  • Miscellaneous
    • Chemical Class:

      A prostaglandin E that is prostaglandin E<smallsub>1</smallsub> bearing a keto substituent at the 6-position. ChEBI CHEBI:28269

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 318.0±26.6 °C
Index of Refraction: 1.553
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 22.35
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 310.4±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-014  (Modified Grain method)
    Subcooled liquid VP: 4.93E-012 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):  434.5
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9630.6 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 :   6.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.593E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -15.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0844
   Biowin2 (Non-Linear Model)     :   0.8310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3228  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1852  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8188
   Biowin6 (MITI Non-Linear Model):   0.5959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0267
 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):  6.57E-010 Pa (4.93E-012 mm Hg)
  Log Koa (Koawin est  ): 17.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E+003 
       Octanol/air (Koa) model:  4.24E+004 
   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 = 113.2758 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 120.8758 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.133 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.062 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    :  10
      Log Koc:  1.000 

 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: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.655E+014  hours   (6.897E+012 days)
    Half-Life from Model Lake : 1.806E+015  hours   (7.524E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       5.89e-005       1.09         1000       
   Water     25.4            208          1000       
   Soil      74.5            416          1000       
   Sediment  0.0624          1.87e+003    0          
     Persistence Time: 427 hr




                    

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