ChemSpider 2D Image | (13E)-9-Oxoprost-13-en-1-oic acid | C20H34O3

(13E)-9-Oxoprost-13-en-1-oic acid

  • Molecular FormulaC20H34O3
  • Average mass322.482 Da
  • Monoisotopic mass322.250793 Da
  • ChemSpider ID4947742
  • 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

(13E)-9-Oxoprost-13-en-1-oic acid [ACD/IUPAC Name]
(13E)-9-Oxoprost-13-en-1-säure [German] [ACD/IUPAC Name]
Acide (13E)-9-oxoprost-13-én-1-oïque [French] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 9-oxo-, (13E)- [ACD/Index Name]
11,15-Bisdeoxy-PGE1
11,15-Bisdeoxyprostaglandin E1
40098-50-8 [RN]
41302-01-6 [RN]
7-[(1R,2R)-2-[(1E)-OCT-1-EN-1-YL]-5-OXOCYCLOPENTYL]HEPTANOIC ACID
9-Oxo-13-prostenoic acid
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 467.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.9±6.0 kJ/mol
Flash Point: 250.7±20.5 °C
Index of Refraction: 1.516
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1238.50
ACD/KOC (pH 5.5): 3373.09
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 19.85
ACD/KOC (pH 7.4): 54.06
Polar Surface Area: 54 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 318.4±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-008  (Modified Grain method)
    Subcooled liquid VP: 7.63E-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):  0.07657
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.336E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7820
   Biowin2 (Non-Linear Model)     :   0.6138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1270  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6723
   Biowin6 (MITI Non-Linear Model):   0.5495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2114
 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):  0.000102 Pa (7.63E-007 mm Hg)
  Log Koa (Koawin est  ): 12.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0295 
       Octanol/air (Koa) model:  1.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.516 
       Mackay model           :  0.702 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4019 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  93.0019 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.503 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.380 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.609 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3561
      Log Koc:  3.552 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.906E+004  hours   (3294 days)
    Half-Life from Model Lake : 8.626E+005  hours   (3.594E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0439          1.24         1000       
   Water     5.3             360          1000       
   Soil      34.3            720          1000       
   Sediment  60.4            3.24e+003    0          
     Persistence Time: 1.14e+003 hr




                    

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