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ChemSpider 2D Image | Methyl (5Z,9beta,11alpha,15S)-11,15-dihydroxy-6,9-epoxyprost-5-en-13-yn-1-oate | C21H32O5

Methyl (5Z,9β,11α,15S)-11,15-dihydroxy-6,9-epoxyprost-5-en-13-yn-1-oate

  • Molecular FormulaC21H32O5
  • Average mass364.476 Da
  • Monoisotopic mass364.224976 Da
  • ChemSpider ID4947785
  • 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-époxyprost-5-én-13-yn-1-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (5Z,9β,11α,15S)-11,15-dihydroxy-6,9-epoxyprost-5-en-13-yn-1-oate [ACD/IUPAC Name]
Methyl-(5Z,9β,11α,15S)-11,15-dihydroxy-6,9-epoxyprost-5-en-13-in-1-oat [German] [ACD/IUPAC Name]
Prost-5-en-13-yn-1-oic acid, 6,9-epoxy-11,15-dihydroxy-, methyl ester, (5Z,9β,11α,15S)- [ACD/Index Name]
13,14-Dehydro pgi2 methyl ester
13,14-Dehydro pgx methyl ester
13,14-Dehydro-pgi2 methyl ester
13,14-Dehydroprostacyclin methyl ester
13,14-Dehydroprostaglandin I2 methyl ester
64079-44-3 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.1±6.0 kJ/mol
Flash Point: 178.4±23.6 °C
Index of Refraction: 1.535
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.33
ACD/KOC (pH 5.5): 1450.86
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.33
ACD/KOC (pH 7.4): 1450.86
Polar Surface Area: 76 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 319.5±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-012  (Modified Grain method)
    Subcooled liquid VP: 5.86E-010 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):  4.063
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -8.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8267
   Biowin2 (Non-Linear Model)     :   0.9284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1435  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6868
   Biowin6 (MITI Non-Linear Model):   0.3274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3997
 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):  7.81E-008 Pa (5.86E-010 mm Hg)
  Log Koa (Koawin est  ): 12.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.4 
       Octanol/air (Koa) model:  0.873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.1971 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.1
      Log Koc:  1.682 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.091 (BCF = 123.3)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.895E+007  hours   (1.623E+006 days)
    Half-Life from Model Lake : 4.249E+008  hours   (1.77E+007 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       0.0465          0.492        1000       
   Water     23.9            360          1000       
   Soil      74.7            720          1000       
   Sediment  1.36            3.24e+003    0          
     Persistence Time: 481 hr




                    

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