ChemSpider 2D Image | ?12-PGJ2 | C20H30O4

?12-PGJ2

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID4444408

  • 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,12E,15S)-15-Hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid [ACD/IUPAC Name]
(5Z,12E,15S)-15-Hydroxy-11-oxoprosta-5,9,12-trien-1-säure [German] [ACD/IUPAC Name]
?12-PGJ2
13,14-dihydro-δ(12)-prostaglandin J2
87893-54-7 [RN]
Acide (5Z,12E,15S)-15-hydroxy-11-oxoprosta-5,9,12-trién-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,9,12-trien-1-oic acid, 15-hydroxy-11-oxo-, (5Z,12E,15S)- [ACD/Index Name]
Prostaglandin J2
&δ
&δ;<sup>12</sup>-PGJ&lt;sub>2</sub&gt;
More...

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

C05796 [DBID]
C05958 [DBID]
CHEBI:28130 [DBID]
LMFA03010020 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of prostaglandins J that is prosta-5,9,12-trien-1-oic acid carrying oxo and hydsroxy substituents at positions 11 and 15 respectively (the 5<stereo>Z</stereo>,12<stereo>E</stereo >,15<stereo>S</stereo>-stereoisomer). ChEBI CHEBI:28130
      A member of the class of prostaglandins J that is prosta-5,9,12-trien-1-oic acid carrying oxo and hydsroxy substituents at positions 11 and 15 respectively (the 5Z,12E,15S-stereoisomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28130, CHEBI:28130

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 289.2±26.6 °C
Index of Refraction: 1.558
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 156.84
ACD/KOC (pH 5.5): 758.06
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 12.09
Polar Surface Area: 75 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 301.0±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-012  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  4.43
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8485 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 :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.537E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9350
   Biowin2 (Non-Linear Model)     :   0.8039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2605  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1271  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6150
   Biowin6 (MITI Non-Linear Model):   0.4111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1063
 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):  9.15E-008 Pa (6.86E-010 mm Hg)
  Log Koa (Koawin est  ): 16.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.8 
       Octanol/air (Koa) model:  3.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8311 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 129.4311 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.054 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.992 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.531250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    28.531250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.277 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.964 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.5
      Log Koc:  2.242 

 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: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.498E+009  hours   (3.541E+008 days)
    Half-Life from Model Lake : 9.271E+010  hours   (3.863E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00558         0.795        1000       
   Water     16.4            208          1000       
   Soil      75.1            416          1000       
   Sediment  8.46            1.87e+003    0          
     Persistence Time: 489 hr

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