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ChemSpider 2D Image | 8-iso-Prostaglandin A1 | C20H32O4

8-iso-Prostaglandin A1

  • Molecular FormulaC20H32O4
  • Average mass336.466 Da
  • Monoisotopic mass336.230072 Da
  • ChemSpider ID4975993
  • 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

8-iso-Prostaglandin A1
(8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACID
(8β,13E,15S)-15-Hydroxy-9-oxoprosta-10,13-dien-1-oic acid [ACD/IUPAC Name]
(8β,13E,15S)-15-Hydroxy-9-oxoprosta-10,13-dien-1-säure [German] [ACD/IUPAC Name]
8-iso-PGA1
Acide (8β,13E,15S)-15-hydroxy-9-oxoprosta-10,13-dién-1-oïque [French] [ACD/IUPAC Name]
Prosta-10,13-dien-1-oic acid, 15-hydroxy-9-oxo-, (8β,13E,15S)- [ACD/Index Name]
8-isoprostaglandin A1 (8-ISO PGA1)
9-oxo-15S-hydroxy-10Z,13E-prostadienoic acid-cyclo[8S,12S]
(8S,12S)-15S-hydroxy-9-oxoprosta-10Z,13E-dien-1-oate
More...

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 276.7±26.6 °C
Index of Refraction: 1.541
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 68.48
ACD/KOC (pH 5.5): 424.31
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 6.80
Polar Surface Area: 75 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 309.5±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 9.66E-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):  3.644
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.895E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -11.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9340
   Biowin2 (Non-Linear Model)     :   0.7994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2560  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1242  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6647
   Biowin6 (MITI Non-Linear Model):   0.4636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2453
 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):  1.29E-007 Pa (9.66E-010 mm Hg)
  Log Koa (Koawin est  ): 15.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.3 
       Octanol/air (Koa) model:  2.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9722 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 146.5722 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.924 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.876 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): 0.999 (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: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.71E+009  hours   (1.963E+008 days)
    Half-Life from Model Lake : 5.139E+010  hours   (2.141E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.00688         0.947        1000       
   Water     16.1            208          1000       
   Soil      73.9            416          1000       
   Sediment  10              1.87e+003    0          
     Persistence Time: 496 hr




                    

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