ChemSpider 2D Image | Prostaglandin E3 | C20H30O5

Prostaglandin E3

  • Molecular FormulaC20H30O5
  • Average mass350.449 Da
  • Monoisotopic mass350.209320 Da
  • ChemSpider ID4444439
  • 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

(-)-prostaglandin E3
(5Z,11α,13E,15S,17Z)-11,15-Dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid [ACD/IUPAC Name]
(5Z,11α,13E,15S,17Z)-11,15-Dihydroxy-9-oxoprosta-5,13,17-trien-1-säure [German] [ACD/IUPAC Name]
Acide (5Z,11α,13E,15S,17Z)-11,15-dihydroxy-9-oxoprosta-5,13,17-trién-1-oïque [French] [ACD/IUPAC Name]
PGE1, δ(17)-
PGE3
Prosta-5,13,17-trien-1-oic acid, 11,15-dihydroxy-9-oxo-, (5Z,11α,13E,15S,17Z)- [ACD/Index Name]
Prostaglandin E3 [Wiki]
δ(17)-PGE1
δ(17)-Prostaglandin E1
More...

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

C06439 [DBID]
LMFA03010135 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 295.0±26.6 °C
Index of Refraction: 1.575
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 25.78
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 300.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  23.13
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1142.5 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 :   1.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.472E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -12.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0861
   Biowin2 (Non-Linear Model)     :   0.9090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3851  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6311
   Biowin6 (MITI Non-Linear Model):   0.2498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0465
 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):  2.07E-009 Pa (1.55E-011 mm Hg)
  Log Koa (Koawin est  ): 15.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+003 
       Octanol/air (Koa) model:  869 
   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 = 216.4299 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 239.2299 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.593 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.537 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    :  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: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.942E+010  hours   (3.309E+009 days)
    Half-Life from Model Lake : 8.664E+011  hours   (3.61E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0231          0.442        1000       
   Water     21.3            208          1000       
   Soil      78.2            416          1000       
   Sediment  0.446           1.87e+003    0          
     Persistence Time: 386 hr




                    

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