ChemSpider 2D Image | MFCD00151141 | C22H36O5

MFCD00151141

  • Molecular FormulaC22H36O5
  • Average mass380.518 Da
  • Monoisotopic mass380.256287 Da
  • ChemSpider ID4446193
  • 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,11α,13E,15R)-11,15-Dihydroxy-16,16-dimethyl-9-oxoprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]
(5Z,11α,13E,15R)-11,15-Dihydroxy-16,16-dimethyl-9-oxoprosta-5,13-dien-1-säure [German] [ACD/IUPAC Name]
16,16-Dimethyl Prostaglandin E2
16,16-Dimethyl-pge2
16,16-Dimethylprostaglandin E2
39746-25-3 [RN]
Acide (5Z,11α,13E,15R)-11,15-dihydroxy-16,16-diméthyl-9-oxoprosta-5,13-dién-1-oïque [French] [ACD/IUPAC Name]
MFCD00151141
Prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-16,16-dimethyl-9-oxo-, (5Z,11α,13E,15R)- [ACD/Index Name]
(5Z,11a,13E,15R)-11,15-Dihydroxy-16,16-dimethyl-9-oxo-prosta-5,13-dien-1oic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M790V82VAC [DBID]
D0160_SIGMA [DBID]
LMFA03010065 [DBID]
UN1231 [DBID]
UNII:M790V82VAC [DBID]
UNII-M790V82VAC [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A prostanoid that is prostaglandin E2 in which both of the hydrogens at position 16 have been replaced by methyl groups. A synthetic analogue of prostaglandin E2, it is a potent inhibitor of pancreati c function and growth of experimental tumors. It also protects the gastric mucosa, prevents ulceration, and promotes the healing of peptic ulcers. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:141046
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4027
      Biochemicals & small molecules/Agonists & activators Hello Bio [HB3500]
      Cell process/Stem cells/Proliferation Hello Bio [HB3500]
      Cell process/Stem cells/Stem cell signaling Hello Bio [HB3500]
      Prostanoid Receptors Tocris Bioscience 4027
      Synthetic derivative of prostaglandin E2 (Cat. No. 2296). Increases embryonic stem cell (ESC) hematopoietic colony formation in mouse bone marrow. Also induces an increase in hematopoietic stem cell ( HSC) numbers and enhances Wnt activity within the HSC population in zebrafish embryos. Tocris Bioscience 4027
      Synthetic derivative of prostaglandin E2 (Cat. No. 2296). Increases embryonic stem cell (ESC) hematopoietic colony formation in mouse bone marrow. Also induces an increase in hematopoietic stem cell (HSC) numbers and enhances Wnt activity within the HSC population in zebrafish embryos. Tocris Bioscience 4027
      Synthetic prostaglandin E2 (Cat. No. 2296) derivative; regulates HSC development Tocris Bioscience 4027
      Synthetic prostaglandin E2 derivative. Induces stem cell proliferation. Hello Bio [HB3500]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.2±6.0 kJ/mol
Flash Point: 295.2±26.6 °C
Index of Refraction: 1.551
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 11.39
ACD/KOC (pH 5.5): 116.22
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.86
Polar Surface Area: 95 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 339.9±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-014  (Modified Grain method)
    Subcooled liquid VP: 8.57E-012 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):  1.792
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -11.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8879
   Biowin2 (Non-Linear Model)     :   0.5378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1065  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0366  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6472
   Biowin6 (MITI Non-Linear Model):   0.2392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2739
 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):  1.14E-009 Pa (8.57E-012 mm Hg)
  Log Koa (Koawin est  ): 16.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+003 
       Octanol/air (Koa) model:  5.35E+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 = 162.2566 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 177.4566 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.791 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.723 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    :  21.43
      Log Koc:  1.331 

 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: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.138E+010  hours   (1.724E+009 days)
    Half-Life from Model Lake : 4.514E+011  hours   (1.881E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.0322          0.634        1000       
   Water     19              360          1000       
   Soil      75.2            720          1000       
   Sediment  5.71            3.24e+003    0          
     Persistence Time: 606 hr




                    

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