Edaravone C10H10N2O structure – Flashcards

Flashcard maker : Alden Wolfe

Molecular Formula C10H10N2O
Average mass 174.199 Da
Density 1.2±0.1 g/cm3
Boiling Point 333.0±11.0 °C at 760 mmHg
Flash Point 155.2±19.3 °C
Molar Refractivity 51.2±0.5 cm3
Polarizability 20.3±0.5 10-24cm3
Surface Tension 44.3±7.0 dyne/cm
Molar Volume 148.4±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      129 °C TCI M0687
      127-131 °C Alfa Aesar
      125-129 °C Merck Millipore 1729, 807080
      129 °C Jean-Claude Bradley Open Melting Point Dataset 21777, 4071
      127-131 °C Alfa Aesar A11161
      116-118 °C BIONET-Key Organics
      127 °C Biosynth Q-200387
      123-127 °C LabNetwork LN00193714
      116-118 °C BIONET-Key Organics 74147, 4E-901
    • Experimental Boiling Point:

      191 deg C / 17 mm (353.6914 °C / 760 mmHg)
      Alfa Aesar
      191 °C / 17 mm (353.6914 °C / 760 mmHg)
      Alfa Aesar A11161
      287 C / 265 mmHg (341.5286 °C / 760 mmHg)
      (Literature) LabNetwork LN00193714
    • Experimental LogP:

      0.436 Vitas-M STK201315
      1.1232 Synthon-Lab
    • Experimental Flash Point:

      191 °C Biosynth Q-200387
    • Experimental Gravity:

      1.12 g/mL Alfa Aesar A11161
      191 g/mL Biosynth Q-200387
    • Experimental Solubility:

      DMSO 35 mg/mL; Water <1 mg/mL; Ethanol 35 mg/mL MedChem Express HY-B0099
      DMSO:47mg/mL MedChem Express HY-B0099
      Soluble to 100 mM in DMSO Tocris Bioscience 0786, 786
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      129 °C TCI
      129 °C TCI M0687
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11161
      GHS07 Biosynth Q-200387
      H315; H319; H335 Biosynth Q-200387
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200387
      Warning Biosynth Q-200387
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A11161
    • Target Organs:

      ROS inhibitor TargetMol T0407
    • Drug Status:

      experimental Microsource
    • Compound Source:

      synthetic Microsource
    • Bio Activity:

      A radical scavenger and antioxidant which is able to protect against the effects of ischemia, probably by inhibiting the lipoxygenase system. Protects against MPTP-induced neurotoxicity. Tocris Bioscience 0786, 786
      Anti-ischemic and antioxidant Tocris Bioscience 0786, 786
      Antioxidants Tocris Bioscience 786
      Edaravone(MCI-186), a strong novel free radical scavenger, is used for treatment of patients with acute brain infarction. MedChem Express
      Edaravone(MCI-186), a strong novel free radical scavenger, is used for treatment of patients with acute brain infarction.; Target: Others; Edaravone (3-methyl-1-phenyl-2-pyrazolin-5-one) is a novel potent free radical scavenger that has been clinically used to reduce the neuronal damage following ischemic stroke. MedChem Express HY-B0099
      Edaravone(MCI-186), a strong novel free radical scavenger, is used for treatment of patients with acute brain infarction.;Target: Edaravone (3-methyl-1-phenyl-2-pyrazolin-5-one) is a novel potent free radical scavenger that has been clinically used to reduce the neuronal damage following ischemic stroke. Edaravone exerts neuroprotective effects by inhibiting endothelial injury and by ameliorating neuronal damage in brain ischemia. Edaravone provides the desirable features of NOS: it increases eNOS (beneficial NOS for rescuing ischemic stroke) and decreases nNOS and iNOS (detrimental NOS) [1]. Edaravone significantly decreased infarct volume, with the average infarct volume in the edaravone-treated rats (227.6 mm3) being significantly lower than that in the control rats (264.0 mm3). Edaravone treatment also decreased the postischemic hemorrhage volumes (53.4 mm3 in edaravonetreated rats vs 176.4 mm3 in controls). In addition, the ratio of hemorrhage volume to infarct volume wa MedChem Express HY-B0099
      Free radical scavengers TargetMol T0407
      Immunology/Inflammation TargetMol T0407
      Other Pharmacology Tocris Bioscience 786
      Others MedChem Express HY-B0099
  • Gas Chromatography
    • Retention Index (Kovats):

      1603 (estimated with error: 83) NIST Spectra mainlib_290955, replib_6966, replib_229430

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

Density: 1.2±0.1 g/cm3
Boiling Point: 333.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.2±19.3 °C
Index of Refraction: 1.606
Molar Refractivity: 51.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.21
ACD/KOC (pH 5.5): 97.36
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.22
ACD/KOC (pH 7.4): 97.52
Polar Surface Area: 33 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 148.4±7.0 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) = 2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 330.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 113.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.42E-005 (Modified Grain method)
 MP (exp database): 129 deg C
 BP (exp database): 287 @ 265 mm Hg deg C
 Subcooled liquid VP: 0.000375 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): 380.9
 log Kow used: 2.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 397.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.02E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.058E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.56 (KowWin est)
 Log Kaw used: -5.433 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.993
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7927
 Biowin2 (Non-Linear Model) : 0.9117
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8362 (weeks )
 Biowin4 (Primary Survey Model) : 3.6013 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2551
 Biowin6 (MITI Non-Linear Model): 0.1616
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3775
 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): 0.05 Pa (0.000375 mm Hg)
 Log Koa (Koawin est ): 7.993
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6E-005 
 Octanol/air (Koa) model: 2.42E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00216 
 Mackay model : 0.00478 
 Octanol/air (Koa) model: 0.00193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.1352 E-12 cm3/molecule-sec
 Half-Life = 0.814 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.772 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00347 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 234.2
 Log Koc: 2.370 

 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 = 1.273 (BCF = 18.74)
 log Kow used: 2.56 (estimated)

 Volatilization from Water:
 Henry LC: 9.02E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8568 hours (357 days)
 Half-Life from Model Lake : 9.358E+004 hours (3899 days)

 Removal In Wastewater Treatment:
 Total removal: 3.28 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.17 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.794 19.5 1000 
 Water 22.6 360 1000 
 Soil 76.5 720 1000 
 Sediment 0.173 3.24e+003 0 
 Persistence Time: 569 hr


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