ChemSpider 2D Image | (5Z,9beta,11alpha,15S)-11,15-Dihydroxy-6,9-epoxyprost-5-en-13-yn-1-oic acid | C20H30O5

(5Z,9β,11α,15S)-11,15-Dihydroxy-6,9-epoxyprost-5-en-13-yn-1-oic acid

  • Molecular FormulaC20H30O5
  • Average mass350.449 Da
  • Monoisotopic mass350.209320 Da
  • ChemSpider ID4947824
  • 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,9β,11α,15S)-11,15-Dihydroxy-6,9-epoxyprost-5-en-13-in-1-säure [German] [ACD/IUPAC Name]
(5Z,9β,11α,15S)-11,15-Dihydroxy-6,9-epoxyprost-5-en-13-yn-1-oic acid [ACD/IUPAC Name]
Acide (5Z,9β,11α,15S)-11,15-dihydroxy-6,9-époxyprost-5-én-13-yn-1-oïque [French] [ACD/IUPAC Name]
Prost-5-en-13-yn-1-oic acid, 6,9-epoxy-11,15-dihydroxy-, (5Z,9β,11α,15S)- [ACD/Index Name]
13,14-Dehydro pgi2
13,14-Dehydro pgx
13,14-Dehydro-pgi2
13,14-Dehydroprostaglandin I2
13,14-Dehydroprostaglandin X
5-[(2Z,3AR,4S,5R,6AR)-5-HYDROXY-4-[(3S)-3-HYDROXYOCT-1-YN-1-YL]-HEXAHYDROCYCLOPENTA[B]FURAN-2-YLIDENE]PENTANOIC ACID

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

Density: 1.2±0.1 g/cm3
Boiling Point: 570.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.3±6.0 kJ/mol
Flash Point: 199.4±23.6 °C
Index of Refraction: 1.555
Molar Refractivity: 94.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 12.90
ACD/KOC (pH 5.5): 123.30
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.95
Polar Surface Area: 87 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 294.6±5.0 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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-013  (Modified Grain method)
    Subcooled liquid VP: 5.3E-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):  21.55
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  591.51 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid
       Propargyl Alc-hindered-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -11.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7319
   Biowin2 (Non-Linear Model)     :   0.3374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3989  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2459  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5655
   Biowin6 (MITI Non-Linear Model):   0.1616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4942
 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):  7.07E-009 Pa (5.3E-011 mm Hg)
  Log Koa (Koawin est  ): 14.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  425 
       Octanol/air (Koa) model:  147 
   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 = 177.0049 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.971748 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.635 Min
   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: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+010  hours   (5.091E+008 days)
    Half-Life from Model Lake : 1.333E+011  hours   (5.554E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.0352          0.492        1000       
   Water     22.3            208          1000       
   Soil      77.2            416          1000       
   Sediment  0.502           1.87e+003    0          
     Persistence Time: 363 hr




                    

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