ChemSpider 2D Image | PGF3? | C20H32O5

PGF3?

  • Molecular FormulaC20H32O5
  • Average mass352.465 Da
  • Monoisotopic mass352.224976 Da
  • ChemSpider ID4444442
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5Z,9α,11α,13E,15S,17Z)-9,11,15-trihydroxy-Prosta-5,13,17-trien-1-oic acid
(5Z,9α,11α,13E,15S,17Z)-9,11,15-Trihydroxyprosta-5,13,17-trien-1-oic acid [ACD/IUPAC Name]
(5Z,9α,11α,13E,15S,17Z)-9,11,15-Trihydroxyprosta-5,13,17-trien-1-säure [German] [ACD/IUPAC Name]
745-64-2 [RN]
Acide (5Z,9α,11α,13E,15S,17Z)-9,11,15-trihydroxyprosta-5,13,17-trién-1-oïque [French] [ACD/IUPAC Name]
PGF3?
Prosta-5,13,17-trien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9α,11α,13E,15S,17Z)- [ACD/Index Name]
prostaglandin F3α
prostaglandin F3α
Prostaglandin F3α
More...

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

C06476 [DBID]
CHEBI:36075 [DBID]
LMFA03010138 [DBID]
  • Miscellaneous
    • Chemical Class:

      A prostaglandin F<smallsub><stereo>alpha</stereo></smallsub> that is prosta-5,13,17-trien-1-oic acid carrying three hydroxy substituents at positions 9<stereo>alpha</stereo>, 11<stereo>alpha</stereo> and 15. ChEBI CHEBI:36075
      A prostaglandin Falpha that is prosta-5,13,17-trien-1-oic acid carrying three hydroxy substituents at positions 9alpha, 11alpha ; and 15. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36075

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.2±6.0 kJ/mol
Flash Point: 295.4±26.6 °C
Index of Refraction: 1.585
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 36.89
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 301.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-014  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  8.226
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1192.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -10.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2371
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5631  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3822  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6810
   Biowin6 (MITI Non-Linear Model):   0.2467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6106
 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):  4.8E-010 Pa (3.6E-012 mm Hg)
  Log Koa (Koawin est  ): 14.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E+003 
       Octanol/air (Koa) model:  29.4 
   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 = 203.5563 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 226.3562 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.631 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.458 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    :  154.3
      Log Koc:  2.188 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.327E+008  hours   (3.47E+007 days)
    Half-Life from Model Lake : 9.084E+009  hours   (3.785E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0741          0.452        1000       
   Water     27              208          1000       
   Soil      71.4            416          1000       
   Sediment  1.49            1.87e+003    0          
     Persistence Time: 285 hr




                    

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