ChemSpider 2D Image | (5Z,13E,15R)-15-Hydroxy-16,16-dimethyl-9-oxoprosta-5,13-dien-1-oic acid | C22H36O4

(5Z,13E,15R)-15-Hydroxy-16,16-dimethyl-9-oxoprosta-5,13-dien-1-oic acid

  • Molecular FormulaC22H36O4
  • Average mass364.519 Da
  • Monoisotopic mass364.261353 Da
  • ChemSpider ID4446190

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5Z,13E,15R)-15-Hydroxy-16,16-dimethyl-9-oxoprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]
(5Z,13E,15R)-15-Hydroxy-16,16-dimethyl-9-oxoprosta-5,13-dien-1-säure [German] [ACD/IUPAC Name]
53658-98-3 [RN]
Acide (5Z,13E,15R)-15-hydroxy-16,16-diméthyl-9-oxoprosta-5,13-dién-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 15-hydroxy-16,16-dimethyl-9-oxo-, (5Z,13E,15R)- [ACD/Index Name]
(Z)-7-((1R,2R)-2-((R,E)-3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl)hept-5-enoic acid
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
[53658-98-3] [RN]
11-deoxy-16,16-dimethyl Prostaglandin E2
11-deoxy-16,16-dimethyl-PGE2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA03010062 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 522.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±6.0 kJ/mol
    Flash Point: 283.9±25.2 °C
    Index of Refraction: 1.536
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 159.61
    ACD/KOC (pH 5.5): 769.52
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 2.55
    ACD/KOC (pH 7.4): 12.28
    Polar Surface Area: 75 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 342.9±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  0.7845
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4025 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 :   7.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.776E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -10.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7368
   Biowin2 (Non-Linear Model)     :   0.3232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9819  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9302  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5409
   Biowin6 (MITI Non-Linear Model):   0.2086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5661
 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):  4.96E-008 Pa (3.72E-010 mm Hg)
  Log Koa (Koawin est  ): 16.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.5 
       Octanol/air (Koa) model:  2.64E+003 
   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 = 144.1382 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.3382 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.806 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    :  428.5
      Log Koc:  2.632 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+009  hours   (6.177E+007 days)
    Half-Life from Model Lake : 1.617E+010  hours   (6.739E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.0176          0.664        1000       
   Water     10.4            360          1000       
   Soil      55.2            720          1000       
   Sediment  34.4            3.24e+003    0          
     Persistence Time: 907 hr

    Click to predict properties on the Chemicalize site


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