ChemSpider 2D Image | Prostaglandin D2 | C20H32O5

Prostaglandin D2

  • Molecular FormulaC20H32O5
  • Average mass352.465 Da
  • Monoisotopic mass352.224976 Da
  • ChemSpider ID395250
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5Z,9α,13E,15S)-9,15-dihydroxy-11-oxo-prosta-5,13-dien-1-oic acid
(5Z,9α,13E,15S)-9,15-Dihydroxy-11-oxoprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]
(5Z,9α,13E,15S)-9,15-Dihydroxy-11-oxoprosta-5,13-dien-1-säure [German] [ACD/IUPAC Name]
41598-07-6 [RN]
Acide (5Z,9α,13E,15S)-9,15-dihydroxy-11-oxoprosta-5,13-dién-1-oïque [French] [ACD/IUPAC Name]
PGD2
Prosta-5,13-dien-1-oic acid, 9,15-dihydroxy-11-oxo-, (5Z,9α,13E,15S)- [ACD/Index Name]
Prostaglandin D2 [Wiki]
RXY07S6CZ2
(5E,13E)-9,15-Dihydroxy-11-oxoprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]
More...

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

CHEBI:15555 [DBID]
BRN 2170623 [DBID]
C00696 [DBID]
LMFA03010004 [DBID]
P5172_SIGMA [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5<stereo>Z</stereo>,9<stereo>alp ha</stereo>,13<stereo>E</stereo>,15<stereo>S</stereo>- stereoisomer). ChEBI CHEBI:15555

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.3±6.0 kJ/mol
Flash Point: 300.3±26.6 °C
Index of Refraction: 1.561
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 6.94
ACD/KOC (pH 5.5): 81.70
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 95 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 306.8±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-013  (Modified Grain method)
    Subcooled liquid VP: 2.01E-011 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):  14.73
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  519.42 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 :   1.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.290E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -12.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0852
   Biowin2 (Non-Linear Model)     :   0.9066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3807  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2305  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7116
   Biowin6 (MITI Non-Linear Model):   0.4120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2455
 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):  2.68E-009 Pa (2.01E-011 mm Hg)
  Log Koa (Koawin est  ): 15.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+003 
       Octanol/air (Koa) model:  1.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9477 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 177.1477 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.793 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.725 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.046E+010  hours   (2.936E+009 days)
    Half-Life from Model Lake : 7.687E+011  hours   (3.203E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0227          0.634        1000       
   Water     20.2            208          1000       
   Soil      79.1            416          1000       
   Sediment  0.633           1.87e+003    0          
     Persistence Time: 409 hr




                    

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