ChemSpider 2D Image | DMP 543 | C26H18F2N2O

DMP 543

  • Molecular FormulaC26H18F2N2O
  • Average mass412.431 Da
  • Monoisotopic mass412.138733 Da
  • ChemSpider ID8063556

More details:

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

10,10-Bis[(2-fluor-4-pyridinyl)methyl]-9(10H)-anthracenon [German] [ACD/IUPAC Name]
10,10-BIS[(2-FLUORO-4-PYRIDINYL)METHYL]-9(10H)-ANTHRACENONE [ACD/IUPAC Name]
10,10-Bis[(2-fluoro-4-pyridinyl)méthyl]-9(10H)-anthracénone [French] [ACD/IUPAC Name]
10,10-bis[(2-fluoro-4-pyridinyl)methyl]-9-anthracenone
10,10-BIS[(2-FLUOROPYRIDIN-4-YL)METHYL]-9,10-DIHYDROANTHRACEN-9-ONE
10,10-Bis[(2-fluoropyridin-4-yl)methyl]anthracen-9(10H)-one
160588-45-4 [RN]
9(10H)-Anthracenone, 10,10-bis[(2-fluoro-4-pyridinyl)methyl]- [ACD/Index Name]
DMP 543
DMP-543
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Acetylcholine (Nicotinic) Receptors Tocris Bioscience 2330
      Acetylcholine release stimulator. Potently enhances K+-stimulated [3H]-ACh release from rat hippocampal slices (EC50 = 700 nM), and increases release of dopamine and glutamate (EC50 values are 0.25 and 0.22 muM, respectively). Orally active in vivo; increases ACh levels in rats (with a minimum effective dose of 1 mg/kg) and exerts a long duration of action. More potent than linopirdine (Cat. No. 1999) both in vitro and in vivo. Also K+ channel blocker. Tocris Bioscience 2330
      Ion Channels Tocris Bioscience 2330
      K+ channel blocker and acetylcholine release stimulator. Potently enhances K+-stimulated [3H]-ACh release from rat hippocampal slices (EC50 = 700 nM), and also increases release of dopamine and glutam ate (EC50 values are 0.25 and 0.22 ?M, respectively). Orally active in vivo; increases ACh levels in rats (with a minimum effective dose of 1 mg/kg) and exerts a long duration of action. More potent t han linopirdine (Cat. No. 1999) both in vitro and in vivo. Tocris Bioscience 2330
      K+ channel blocker and acetylcholine release stimulator. Potently enhances K+-stimulated [3H]-ACh release from rat hippocampal slices (EC50 = 700 nM), and also increases release of dopamine and glutamate (EC50 values are 0.25 and 0.22 ?M, respectively). Orally active in vivo; increases ACh levels in rats (with a minimum effective dose of 1 mg/kg) and exerts a long duration of action. More potent than linopirdine (Cat. No. 1999) both in vitro and in vivo. Tocris Bioscience 2330
      K+ channel blocker and acetylcholine release stimulator. Potently enhances K+-stimulated [3H]-ACh release from rat hippocampal slices (EC50 = 700 nM), and also increases release of dopamine and glutamate (EC50 values are 0.25 and 0.22 muM, respectively). Orally active in vivo; increases ACh levels in rats (with a minimum effective dose of 1 mg/kg) and exerts a long duration of action. More potent than linopirdine (Cat. No. 1999) both in vitro and in vivo. Tocris Bioscience 2330
      K+ channel blocker and potent ACh release enhancer Tocris Bioscience 2330
      Ligand-gated Ion Channels Tocris Bioscience 2330
      Non-selective / Other Potassium Channels Tocris Bioscience 2330
      Potassium Channels Tocris Bioscience 2330
      Potent and selective K2P3.1 (TASK-1) channel blocker Tocris Bioscience 2330
      Potent, orally active ACh release enhancer Tocris Bioscience 2330

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.5±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3719.32
ACD/KOC (pH 5.5): 12512.11
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3719.35
ACD/KOC (pH 7.4): 12512.21
Polar Surface Area: 43 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 312.5±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-011  (Modified Grain method)
    Subcooled liquid VP: 9.36E-009 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):  0.002063
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010453 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -12.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4457
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6612  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3581
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1875
 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):  1.25E-006 Pa (9.36E-009 mm Hg)
  Log Koa (Koawin est  ): 17.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  1.98E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4329 E-12 cm3/molecule-sec
      Half-Life =     0.860 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.433E+007
      Log Koc:  7.386 

 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 = 2.954 (BCF = 899.7)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.662E+010  hours   (2.359E+009 days)
    Half-Life from Model Lake : 6.177E+011  hours   (2.574E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       3.2e-006        20.6         1000       
   Water     1.4             4.32e+003    1000       
   Soil      63.4            8.64e+003    1000       
   Sediment  35.2            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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