ChemSpider 2D Image | Prostaglandin G2 | C20H32O6

Prostaglandin G2

  • Molecular FormulaC20H32O6
  • Average mass368.465 Da
  • Monoisotopic mass368.219879 Da
  • ChemSpider ID4444406

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroperoxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroperoxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptensäure [German] [ACD/IUPAC Name]
200-662-2 [EINECS]
51982-36-6 [RN]
5-Heptenoic acid, 7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxy-1-octén-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
MFCD00036971
PGG2
Prostaglandin G2 [Wiki]
9,11-epidioxy-15-hydroperoxy-Prosta-5,13-dien-1-oic acid
More...

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

C05956 [DBID]
CHEBI:27647 [DBID]
LI7 [DBID]
LMFA03010009 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 175.5±23.6 °C
Index of Refraction: 1.545
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 156.80
ACD/KOC (pH 5.5): 761.39
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 12.16
Polar Surface Area: 85 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 318.3±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.16E-008 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):  0.1592
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.198E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -8.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7532
   Biowin2 (Non-Linear Model)     :   0.5654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0478  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9708  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2364
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4113
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.09E-005 Pa (8.16E-008 mm Hg)
  Log Koa (Koawin est  ): 14.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.0058 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 152.2058 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.937 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.843 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.973E+005
      Log Koc:  5.599 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.028E+007  hours   (1.678E+006 days)
    Half-Life from Model Lake : 4.394E+008  hours   (1.831E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00447         0.676        1000       
   Water     8.07            360          1000       
   Soil      54.5            720          1000       
   Sediment  37.4            3.24e+003    0          
     Persistence Time: 1.12e+003 hr

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