ChemSpider 2D Image | (5Z)-9,15-Dioxoprosta-5,10-dien-1-oic acid | C20H30O4

(5Z)-9,15-Dioxoprosta-5,10-dien-1-oic acid

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID4446169
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5Z)-9,15-dioxo-Prosta-5,10-dien-1-oic acid
(5Z)-9,15-Dioxoprosta-5,10-dien-1-oic acid [ACD/IUPAC Name]
(5Z)-9,15-Dioxoprosta-5,10-dien-1-säure [German] [ACD/IUPAC Name]
Acide (5Z)-9,15-dioxoprosta-5,10-dién-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,10-dien-1-oic acid, 9,15-dioxo-, (5Z)- [ACD/Index Name]
dhk-PGA2
(5Z)-7-[(1R,5S)-2-oxo-5-(3-oxooctyl)cyclopent-3-en-1-yl]hept-5-enoic acid
(5Z)-9,15-dioxo-Prosta-5,10-dien-1-oate
13,14-dihydro-15 keto-PGA2
13,14-DIHYDRO-15-KETO PROSTAGLANDIN A2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA03010033 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 510.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.5±6.0 kJ/mol
Flash Point: 276.6±21.9 °C
Index of Refraction: 1.499
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 63.84
ACD/KOC (pH 5.5): 398.66
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 6.36
Polar Surface Area: 71 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 320.6±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-007 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):  3.165
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.755E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -10.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7831
   Biowin2 (Non-Linear Model)     :   0.4601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0780  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9754  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6780
   Biowin6 (MITI Non-Linear Model):   0.4604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1135
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 14.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  67.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.5240 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 143.1240 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.947 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.137500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.1
      Log Koc:  2.513 

 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: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.499E+008  hours   (1.875E+007 days)
    Half-Life from Model Lake : 4.908E+009  hours   (2.045E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.000273        0.96         1000       
   Water     15              360          1000       
   Soil      80.2            720          1000       
   Sediment  4.9             3.24e+003    0          
     Persistence Time: 818 hr




                    

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