ChemSpider 2D Image | 13,14-dihydro-15-keto-PGF1alpha | C20H36O5

13,14-dihydro-15-keto-PGF1α

  • Molecular FormulaC20H36O5
  • Average mass356.497 Da
  • Monoisotopic mass356.256287 Da
  • ChemSpider ID17220783
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(9α,11α)-9,11-Dihydroxy-15-oxoprostan-1-oic acid [ACD/IUPAC Name]
(9α,11α)-9,11-Dihydroxy-15-oxoprostan-1-säure [German] [ACD/IUPAC Name]
13,14-dihydro-15-keto Prostaglandin F1α
13,14-dihydro-15-keto Prostaglandin F1α
13,14-dihydro-15-keto-PGF1α
29044-75-5 [RN]
Acide (9α,11α)-9,11-dihydroxy-15-oxoprostan-1-oïque [French] [ACD/IUPAC Name]
Prostan-1-oic acid, 9,11-dihydroxy-15-oxo-, (9α,11α)- [ACD/Index Name]
"13,14-DIHYDRO-15-KETO-PGF1?"
[29044-75-5]
More...
  • Miscellaneous
    • Chemical Class:

      A prostaglandin F<smallsub><stereo>alpha</stereo></smallsub> obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F<smallsub>1<stereo>alpha< /stereo></smallsub>. ChEBI CHEBI:134509
      A prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F<smallsub>1<stereo>alpha<; /stereo></smallsub>. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:134509

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.8±6.0 kJ/mol
Flash Point: 293.4±22.4 °C
Index of Refraction: 1.500
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 15.99
ACD/KOC (pH 5.5): 150.15
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.41
Polar Surface Area: 95 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 331.2±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-013  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  5.98
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-014  atm-m3/mole
   Group Method:   5.87E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.252E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -12.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0832
   Biowin2 (Non-Linear Model)     :   0.9017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3717  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2247  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9356
   Biowin6 (MITI Non-Linear Model):   0.7507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8489
 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):  7.27E-009 Pa (5.45E-011 mm Hg)
  Log Koa (Koawin est  ): 16.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  413 
       Octanol/air (Koa) model:  2.65E+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 =  40.8142 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.145 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: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.473E+010  hours   (2.28E+009 days)
    Half-Life from Model Lake :  5.97E+011  hours   (2.488E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.0131          6.29         1000       
   Water     18.1            208          1000       
   Soil      80.6            416          1000       
   Sediment  1.33            1.87e+003    0          
     Persistence Time: 466 hr




                    

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