ChemSpider 2D Image | Methyl (11alpha,13E,15S)-11,15-dihydroxy-15-methyl-7,9-dioxoprost-13-en-1-oate | C22H36O6

Methyl (11α,13E,15S)-11,15-dihydroxy-15-methyl-7,9-dioxoprost-13-en-1-oate

  • Molecular FormulaC22H36O6
  • Average mass396.518 Da
  • Monoisotopic mass396.251190 Da
  • ChemSpider ID4943546
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(11α,13E,15S)-11,15-Dihydroxy-15-méthyl-7,9-dioxoprost-13-én-1-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (11α,13E,15S)-11,15-dihydroxy-15-methyl-7,9-dioxoprost-13-en-1-oate [ACD/IUPAC Name]
Methyl-(11α,13E,15S)-11,15-dihydroxy-15-methyl-7,9-dioxoprost-13-en-1-oat [German] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 11,15-dihydroxy-15-methyl-7,9-dioxo-, methyl ester, (11α,13E,15S)- [ACD/Index Name]
68538-80-7 [RN]
7-Oxo-15-methylprostaglandin E1 methyl ester
METHYL 7-[(1S,2R,3R)-3-HYDROXY-2-[(1E,3S)-3-HYDROXY-3-METHYLOCT-1-EN-1-YL]-5-OXOCYCLOPENTYL]-7-OXOHEPTANOATE

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

Tei 1226 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.8±6.0 kJ/mol
Flash Point: 177.0±23.6 °C
Index of Refraction: 1.536
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.22
ACD/KOC (pH 5.5): 810.09
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.21
ACD/KOC (pH 7.4): 800.06
Polar Surface Area: 101 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 348.5±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-013  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  1.913
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  523.74 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 :   2.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -12.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8298
   Biowin2 (Non-Linear Model)     :   0.8569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8559
   Biowin6 (MITI Non-Linear Model):   0.6043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4486
 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):  6.65E-009 Pa (4.99E-011 mm Hg)
  Log Koa (Koawin est  ): 16.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  451 
       Octanol/air (Koa) model:  1.25E+004 
   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 = 102.6586 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 110.2586 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.250 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.164 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (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]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.208 (BCF = 161.6)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.034E+011  hours   (1.681E+010 days)
    Half-Life from Model Lake : 4.401E+012  hours   (1.834E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000524        2.38         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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