Found 1 result

Search term: 112839-31-3 (Found by approved synonym)
ChemSpider 2D Image | 15-DEOXY-DELTA12,14-PROSTAGLANDIN A2 | C20H28O3

15-DEOXY-δ12,14-PROSTAGLANDIN A2

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID17220787

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5Z,12Z,14E)-9-Oxoprosta-5,10,12,14-tetraen-1-oic acid [ACD/IUPAC Name]
(5Z,12Z,14E)-9-Oxoprosta-5,10,12,14-tetraen-1-säure [German] [ACD/IUPAC Name]
112839-31-3 [RN]
15-deoxy-δ(12,14)-prostaglandin A2
15-DEOXY-δ12,14-PROSTAGLANDIN A2
Acide (5Z,12Z,14E)-9-oxoprosta-5,10,12,14-tétraén-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,10,12,14-tetraen-1-oic acid, 9-oxo-, (5Z,12Z,14E)- [ACD/Index Name]
(Z)-7-[(1R,2Z)-2-[(E)-oct-2-enylidene]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
[112839-31-3] [RN]
15-deoxy-??12,14-Prostaglandin A2
More...

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

CHEBI:63975 [DBID]
  • Miscellaneous

    • Chemical Class:

      A prostaglandin A derivative that is prostaglandin A<smallsub>2</smallsub> lacking the 15-hydroxy group and having C<bond>2</bond>C double bonds at positions 12(13) and 14(15). ChEBI CHEBI:63975
      A prostaglandin A derivative that is prostaglandin A2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). ChEBI CHEBI:63975
      A prostaglandin A derivative that is prostaglandin A2 lacking the 15-hydroxy group and having C2C double bonds at positions 12(13) and 14(15). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63975

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.0±6.0 kJ/mol
Flash Point: 269.7±16.6 °C
Index of Refraction: 1.558
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 557.45
ACD/KOC (pH 5.5): 1879.48
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 8.89
ACD/KOC (pH 7.4): 29.98
Polar Surface Area: 54 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 296.7±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-008  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  0.1299
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095033 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 :   3.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -6.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7848
   Biowin2 (Non-Linear Model)     :   0.6339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1403  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5211
   Biowin6 (MITI Non-Linear Model):   0.2467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0336
 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):  5.75E-005 Pa (4.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  2.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.7125 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 277.7725 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.203 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.725 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    26.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    87.621 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    62.503 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.73 (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: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.755E+005  hours   (1.148E+004 days)
    Half-Life from Model Lake : 3.006E+006  hours   (1.252E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.0222          0.584        1000       
   Water     6.24            360          1000       
   Soil      36.7            720          1000       
   Sediment  57.1            3.24e+003    0          
     Persistence Time: 1.07e+003 hr

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