ChemSpider 2D Image | Isopropyl (5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oate | C23H36O4

Isopropyl (5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oate

  • Molecular FormulaC23H36O4
  • Average mass376.530 Da
  • Monoisotopic mass376.261353 Da
  • ChemSpider ID4942351

  • 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,15S)-15-Hydroxy-9-oxoprosta-5,10,13-trién-1-oate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl (5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oate [ACD/IUPAC Name]
Isopropyl-(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oat [German] [ACD/IUPAC Name]
Prosta-5,10,13-trien-1-oic acid, 15-hydroxy-9-oxo-, 1-methylethyl ester, (5Z,13E,15S)- [ACD/Index Name]
114084-85-4 [RN]
ISOPROPYL (5Z)-7-[(1R,2S)-2-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-5-OXOCYCLOPENT-3-EN-1-YL]HEPT-5-ENOATE
Pga2 isopropyl ester
Prosta-5,10,13-trien-1-oicacid, 15-hydroxy-9-oxo-, 1-methylethyl ester, (5Z,13E,15S)- (9CI)
Prostaglandin A2 isopropyl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 497.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 160.4±22.2 °C
Index of Refraction: 1.528
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2680.93
ACD/KOC (pH 5.5): 9898.34
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2680.93
ACD/KOC (pH 7.4): 9898.34
Polar Surface Area: 64 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 361.9±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-009 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):  0.1221
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.674E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -8.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0165
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9431  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9097  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5718
   Biowin6 (MITI Non-Linear Model):   0.2986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2937
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 14.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  44.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.8572 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 209.0572 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.662 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.614 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.137501 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    41.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.014 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.669 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2661
      Log Koc:  3.425 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.857 (BCF = 719)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+007  hours   (4.189E+005 days)
    Half-Life from Model Lake : 1.097E+008  hours   (4.57E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.0276          0.574        1000       
   Water     8.11            360          1000       
   Soil      39.2            720          1000       
   Sediment  52.6            3.24e+003    0          
     Persistence Time: 931 hr

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