Zonisamide C8H8N2O3S structure Flashcard

Molecular FormulaC8H8N2O3S
Average mass212.226 Da
Density1.5±0.1 g/cm3
Boiling Point457.2±47.0 °C at 760 mmHg
Flash Point230.3±29.3 °C
Molar Refractivity51.7±0.4 cm3
Polarizability20.5±0.5 10-24cm3
Surface Tension71.1±3.0 dyne/cm
Molar Volume140.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      162 °C Jean-Claude Bradley Open Melting Point Dataset 16289
      161.5 °C Jean-Claude Bradley Open Melting Point Dataset 21438
      275 °C Biosynth Q-201948
      165 °C LabNetwork LN00838078
    • Experimental LogP:

      -0.099 Vitas-M STK711131
    • Experimental Flash Point:

      230.3 °C Biosynth Q-201948
    • Experimental Gravity:

      230.3 g/mL Biosynth Q-201948
    • Experimental Solubility:

      10 mM in H2O MedChem Express HY-B0124
      DMSO 42 mg/mL; Water <1 mg/mL MedChem Express HY-B0124
      Soluble to 10 mM in water and to 100 mM in DMSO Tocris Bioscience 2625
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-201948
      H302 Biosynth Q-201948
      P301+P312; P330 Biosynth Q-201948
      Warning Biosynth Q-201948
    • Target Organs:

      Carbonic anhydrase inhibitor;Calcium Channel inhibitor;Sodium Channel inhibitor TargetMol T0267
    • Drug Status:

      approved BIONET-Key Organics KS-1142
    • Bio Activity:

      Anticonvulsant; Zerenex Molecular
      [ZBioX-0434]
      Antiepileptic that possesses a broad spectrum anticonvulsant and mechanistic profile. Blocks voltage-sensitive Na+ and T-type Ca2+ channels, stimulates BKCa channels, modulates GABA, glutamate and mon
      oamine neurotransmission, inhibits lipid peroxidation and scavenges hydroxyl and nitric oxide free radicals. Displays neuroprotective and antiParkinsonian activity. Tocris Bioscience 2625
      Antiepileptic that possesses a broad spectrum anticonvulsant and mechanistic profile. Blocks voltage-sensitive Na+ and T-type Ca2+ channels, stimulates BKCa channels, modulates GABA, glutamate and monoamine neurotransmission, inhibits lipid peroxidation and scavenges hydroxyl and nitric oxide free radicals. Displays neuroprotective and antiParkinsonian activity. Tocris Bioscience 2625
      Blocks voltage-sensitive Na+ and Ca2+ channels (T-type) Tocris Bioscience 2625
      CA;Calcium Channel;Sodium channel TargetMol T0267
      Calcium Channel MedChem Express HY-B0124
      Calcium Channel Sodium Channel MedChem Express HY-B0124
      Ion Channels Tocris Bioscience 2625
      Membrane Tranporter/Ion Channel MedChem Express HY-B0124
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0124
      Membrane Transporter/Ion Channel; Metabolism TargetMol T0267
      Other Channel Modulators Tocris Bioscience 2625
      Zonisamide is a 1,2 benzisoxazole derivative and the first agent of this chemical class to be developed as an antiepileptic drug. MedChem Express
      Zonisamide is a 1,2 benzisoxazole derivative and the first agent of this chemical class to be developed as an antiepileptic drug.; Target: Calcium channel inhibitor; Sodium channel inhibitor; Zonisamide is a sulfonamide anticonvulsant approved for use as an adjunctive therapy in adults with partial-onset seizures for adults; infantile spasm, mixed seizure types of Lennox-Gastaut syndrome, myoclonic, and generalized tonic clonic seizure. MedChem Express HY-B0124
      Zonisamide is a 1,2 benzisoxazole derivative and the first agent of this chemical class to be developed as an antiepileptic drug.;Target: Calcium channel inhibitor; Sodium channel inhibitorZonisamide is a sulfonamide anticonvulsant approved for use as an adjunctive therapy in adults with partial-onset seizures for adults; infantile spasm, mixed seizure types of Lennox-Gastaut syndrome, myoclonic, and generalized tonic clonic seizure. Zonisamide is a 1,2 benzisoxazole derivative and the first agent of this chemical class to be developed as an antiepileptic drug. It has shown activity in various animal models of epilepsy, and although a detailed mode of action awaits clarification it appears to block the propagation/spread of seizure discharges and to suppress the epileptogenic focus [1].Zonisamide 500 mg/day was significantly superior to placebo in reducing the frequency of complex partial seizures (-51% versus -16%), all partial seizures and all seizures, with dose-dependent bene MedChem Express HY-B0124
  • Gas Chromatography
    • Retention Index (Kovats):

      1895 (estimated with error: 89) NIST Spectra mainlib_247580

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

Density: 1.5±0.1 g/cm3
Boiling Point: 457.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.3±29.3 °C
Index of Refraction: 1.656
Molar Refractivity: 51.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 42.04
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 41.76
Polar Surface Area: 95 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 140.6±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) = 0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 367.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 143.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.27E-006 (Modified Grain method)
 Subcooled liquid VP: 5.12E-005 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): 1.865e+004
 log Kow used: 0.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 94109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.75E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.896E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.36 (KowWin est)
 Log Kaw used: -8.145 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.505
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6465
 Biowin2 (Non-Linear Model) : 0.4988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7302 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5415 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0579
 Biowin6 (MITI Non-Linear Model): 0.0375
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4470
 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): 0.00683 Pa (5.12E-005 mm Hg)
 Log Koa (Koawin est ): 8.505
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000439 
 Octanol/air (Koa) model: 7.85E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0156 
 Mackay model : 0.034 
 Octanol/air (Koa) model: 0.00624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 29.6488 E-12 cm3/molecule-sec
 Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.329 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0248 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1631
 Log Koc: 3.212 

 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: 0.36 (estimated)

 Volatilization from Water:
 Henry LC: 1.75E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.874E+006 hours (2.031E+005 days)
 Half-Life from Model Lake : 5.317E+007 hours (2.215E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.00244 8.66 1000 
 Water 45 900 1000 
 Soil 54.9 1.8e+003 1000 
 Sediment 0.0883 8.1e+003 0 
 Persistence Time: 990 hr




 

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