ChemSpider 2D Image | (5Z,9alpha,11alpha,13E,15S)-11,15-Dihydroxy-9-methoxyprosta-5,13-dien-1-oic acid | C21H36O5

(5Z,9α,11α,13E,15S)-11,15-Dihydroxy-9-methoxyprosta-5,13-dien-1-oic acid

  • Molecular FormulaC21H36O5
  • Average mass368.508 Da
  • Monoisotopic mass368.256287 Da
  • ChemSpider ID4943937
  • 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)-11,15-Dihydroxy-9-methoxyprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]
(5Z,9α,11α,13E,15S)-11,15-Dihydroxy-9-methoxyprosta-5,13-dien-1-säure [German] [ACD/IUPAC Name]
Acide (5Z,9α,11α,13E,15S)-11,15-dihydroxy-9-méthoxyprosta-5,13-dién-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-9-methoxy-, (5Z,9α,11α,13E,15S)- [ACD/Index Name]
(5Z)-7-[(1R,2R,3R,5S)-3-HYDROXY-2-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-5-METHOXYCYCLOPENTYL]HEPT-5-ENOIC ACID
79743-27-4 [RN]
9-Methoxyprostaglandin F2α
O-9-Methylprostaglandin F2α ether
Pgf2α 9-methyl ether
Prostaglandin F2α 9-methyl ether

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 512.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.3±6.0 kJ/mol
Flash Point: 169.7±23.6 °C
Index of Refraction: 1.521
Molar Refractivity: 103.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 25.55
ACD/KOC (pH 5.5): 208.18
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.33
Polar Surface Area: 87 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 339.8±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-013  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  1.089
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.427E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -10.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7233
   Biowin2 (Non-Linear Model)     :   0.2827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3590  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2199  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5604
   Biowin6 (MITI Non-Linear Model):   0.1336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3400
 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):  6.68E-009 Pa (5.01E-011 mm Hg)
  Log Koa (Koawin est  ): 15.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  449 
       Octanol/air (Koa) model:  671 
   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 = 156.0349 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.2349 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.823 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.750 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    :  16.23
      Log Koc:  1.210 

 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: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.342E+009  hours   (9.756E+007 days)
    Half-Life from Model Lake : 2.554E+010  hours   (1.064E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.0744          0.644        1000       
   Water     22.4            208          1000       
   Soil      68.7            416          1000       
   Sediment  8.86            1.87e+003    0          
     Persistence Time: 338 hr




                    

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