ChemSpider 2D Image | tetranor-PGEM | C16H24O7

tetranor-PGEM

  • Molecular FormulaC16H24O7
  • Average mass328.358 Da
  • Monoisotopic mass328.152191 Da
  • ChemSpider ID141831

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

24769-56-0 [RN]
8-[(1R,2R,5R)-2-(2-Carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid [ACD/IUPAC Name]
8-[(1R,2R,5R)-2-(2-Carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctansäure [German] [ACD/IUPAC Name]
Acide 8-[(1R,2R,5R)-2-(2-carboxyéthyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoïque [French] [ACD/IUPAC Name]
Cyclopentaneoctanoic acid, 2-(2-carboxyethyl)-5-hydroxy-ε,3-dioxo-, (1R,2R,5R)- [ACD/Index Name]
prostaglandin E2-UM
tetranor-PGEM
11R-hydroxy-9,15-dioxo-2,3,4,5-tetranor-prostan-1,20-dioic acid
11α-hydroxy-2,3,4,5-tetranor-9,15-dioxoprostan-1,20-dioic acid; 8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
11α-Hydroxy-9,15-dioxo-2,3,4,5,20-pentanor-19-carboxyprostanoic acid
More...

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

LMFA03010136 [DBID]
  • Miscellaneous

    • Chemical Class:

      A prostanoid that is prostaglandin E2 in which the acyclic hydroxy group has been oxidised to the corresponding ketone, the methyl group has been oxidised to the corresponding carboxylic acid and the 6-carboxyhexenyl group has been oxidatively cleaved to a 2-carboxyethyl group. It is the major urinary metabolite of prostaglandin E2. ChEBI CHEBI:73965, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73965

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 344.1±26.6 °C
Index of Refraction: 1.522
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 259.3±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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-013  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  2.981e+005
       log Kow used: -0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42449 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-022  atm-m3/mole
   Group Method:   4.55E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.319E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -19.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9090
   Biowin2 (Non-Linear Model)     :   0.4611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3177  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2301  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9466
   Biowin6 (MITI Non-Linear Model):   0.7808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7649
 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):  5.21E-009 Pa (3.91E-011 mm Hg)
  Log Koa (Koawin est  ): 19.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  575 
       Octanol/air (Koa) model:  2.74E+006 
   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 =  49.6126 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-025 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.332E+021  hours   (9.716E+019 days)
    Half-Life from Model Lake : 2.544E+022  hours   (1.06E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.34e-013       5.17         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


Advertisement