ChemSpider 2D Image | Prostaglandin H2 | C20H32O5

Prostaglandin H2

  • Molecular FormulaC20H32O5
  • Average mass352.465 Da
  • Monoisotopic mass352.224976 Da
  • ChemSpider ID392800
  • 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)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxy-1-octén-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
Prostaglandin H2
(15S)Hydroxy-9α,11α-(epoxymethano)prosta-5,13-dienoate
(5Z,13E)-(15S)-9,11-epidioxy-15-hydroxyprosta-5,13-dienoate
(5Z,9α,11α,13E,15S)-9,11-epidioxy-15-hydroxy-Prosta-5,13-dien-1-oate
(5Z,9α,11α,13E,15S)-9,11-epidioxy-15-hydroxy-Prosta-5,13-dien-1-oic acid
15-Hydroxy-9α,11α-peroxidoprosta-5,13-dienoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:15554 [DBID]
C00427 [DBID]
LMFA03010010 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 165.5±20.8 °C
Index of Refraction: 1.546
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 48.16
ACD/KOC (pH 5.5): 327.07
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.22
Polar Surface Area: 76 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 311.9±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-011  (Modified Grain method)
    Subcooled liquid VP: 1.25E-009 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):  0.9712
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9196
   Biowin2 (Non-Linear Model)     :   0.8332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2432  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1233  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4452
   Biowin6 (MITI Non-Linear Model):   0.0893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5441
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 14.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.1113 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 154.3113 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.923 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.832 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6220
      Log Koc:  3.794 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.993E+007  hours   (4.164E+006 days)
    Half-Life from Model Lake :  1.09E+009  hours   (4.542E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.0318          0.672        1000       
   Water     11.6            360          1000       
   Soil      51.5            720          1000       
   Sediment  36.9            3.24e+003    0          
     Persistence Time: 798 hr




                    

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