ChemSpider 2D Image | (5Z,9alpha,11alpha,13E,15S,17Z)-11,15-Dihydroxy-6,9-epoxyprosta-5,13,17-trien-1-oic acid | C20H30O5

(5Z,9α,11α,13E,15S,17Z)-11,15-Dihydroxy-6,9-epoxyprosta-5,13,17-trien-1-oic acid

  • Molecular FormulaC20H30O5
  • Average mass350.449 Da
  • Monoisotopic mass350.209320 Da
  • ChemSpider ID4446176
  • 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)-11,15-Dihydroxy-6,9-epoxyprosta-5,13,17-trien-1-oic acid [ACD/IUPAC Name]
(5Z,9α,11α,13E,15S,17Z)-11,15-Dihydroxy-6,9-epoxyprosta-5,13,17-trien-1-säure [German] [ACD/IUPAC Name]
Acide (5Z,9α,11α,13E,15S,17Z)-11,15-dihydroxy-6,9-époxyprosta-5,13,17-trién-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,13,17-trien-1-oic acid, 6,9-epoxy-11,15-dihydroxy-, (5Z,9α,11α,13E,15S,17Z)- [ACD/Index Name]
6,9S-epoxy-11R,15S-dihydroxy-15Z,13E,17Z-prostatrienoic acid
68794-57-0 [RN]
PGI3
prostaglandin I3

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

LMFA03010045 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.6±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: 187.7±23.6 °C
Index of Refraction: 1.629
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 52.11
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 282.3±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-013  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  12.3
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  898.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.193E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -10.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.963
      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)    :   0.4914
   Biowin6 (MITI Non-Linear Model):   0.0839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1481
 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):  7.75E-009 Pa (5.81E-011 mm Hg)
  Log Koa (Koawin est  ): 13.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  387 
       Octanol/air (Koa) model:  22.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.4998 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 274.6998 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.677 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.035 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    62.968750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    76.968750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    26.207 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    21.440 Min (at 7E11 mol/cm3) [Trans-isomer]
   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: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.874E+008  hours   (4.114E+007 days)
    Half-Life from Model Lake : 1.077E+010  hours   (4.488E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0473          0.303        1000       
   Water     26.7            208          1000       
   Soil      72.2            416          1000       
   Sediment  1.01            1.87e+003    0          
     Persistence Time: 290 hr




                    

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