ChemSpider 2D Image | Methyl (5Z,9alpha,11alpha,13E,15S)-9-acetoxy-15-hydroxy-11-(tetrahydro-2H-pyran-2-yloxy)prosta-5,13-dien-1-oate | C28H46O7

Methyl (5Z,9α,11α,13E,15S)-9-acetoxy-15-hydroxy-11-(tetrahydro-2H-pyran-2-yloxy)prosta-5,13-dien-1-oate

  • Molecular FormulaC28H46O7
  • Average mass494.661 Da
  • Monoisotopic mass494.324341 Da
  • ChemSpider ID9987678
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(5Z,9α,11α,13E,15S)-9-Acétoxy-15-hydroxy-11-(tétrahydro-2H-pyran-2-yloxy)prosta-5,13-dién-1-oate de méthyle [French] [ACD/IUPAC Name]
(Z)-7-[(1R,2R,3R,5S)-5-Acetoxy-2-((E)-(S)-3-hydroxy-oct-1-enyl)-3-(tetrahydro-; pyan-2-yloxy)-cyclopentyl]; -hept-5-enoic acid methyl ester
Methyl (5Z,9α,11α,13E,15S)-9-acetoxy-15-hydroxy-11-(tetrahydro-2H-pyran-2-yloxy)prosta-5,13-dien-1-oate [ACD/IUPAC Name]
Methyl-(5Z,9α,11α,13E,15S)-9-acetoxy-15-hydroxy-11-(tetrahydro-2H-pyran-2-yloxy)prosta-5,13-dien-1-oat [German] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 9-(acetyloxy)-15-hydroxy-11-[(tetrahydro-2H-pyran-2-yl)oxy]-, methyl ester, (5Z,9α,11α,13E,15S)- [ACD/Index Name]
(Z)-7-[(1R,2R,3R,5S)-5-Acetoxy-2-((E)-(S)-3-hydroxy-oct-1-enyl)-3-(tetrahydro-
(Z)-7-[(1R,2R,3R,5S)-5-Acetoxy-2-((E)-(S)-3-hydroxy-oct-1-enyl)-3-(tetrahydro-pyan-2-yloxy)-cyclopentyl]-hept-5-enoic acid methyl ester
-hept-5-enoic acid methyl ester
MFCD09033294 [MDL number]
pyan-2-yloxy)-cyclopentyl]

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.8±6.0 kJ/mol
Flash Point: 179.1±23.6 °C
Index of Refraction: 1.510
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6567.82
ACD/KOC (pH 5.5): 18797.57
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6567.82
ACD/KOC (pH 7.4): 18797.57
Polar Surface Area: 91 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 454.8±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-013  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.005365
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.224E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -11.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4328
   Biowin2 (Non-Linear Model)     :   0.5612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8274  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9710  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6235
   Biowin6 (MITI Non-Linear Model):   0.1162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4132
 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):  3.29E-009 Pa (2.47E-011 mm Hg)
  Log Koa (Koawin est  ): 18.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  911 
       Octanol/air (Koa) model:  3.44E+005 
   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 = 173.3188 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 188.5188 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.741 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.681 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  921.3
      Log Koc:  2.964 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.256E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.852  days   
  Kb Half-Life at pH 7:       1.748  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.912 (BCF = 816.3)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.709E+010  hours   (7.12E+008 days)
    Half-Life from Model Lake : 1.864E+011  hours   (7.768E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.0137          0.617        1000       
   Water     4.38            360          1000       
   Soil      36.2            720          1000       
   Sediment  59.4            3.24e+003    0          
     Persistence Time: 1.3e+003 hr




                    

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