Oxcarbazepine C15H12N2O2 structure

Flashcard maker : Matilda Campbell

Molecular FormulaC15H12N2O2
Average mass252.268 Da
Density1.3┬▒0.1 g/cm3
Boiling Point457.2┬▒55.0 °C at 760 mmHg
Flash Point230.3┬▒31.5 °C
Molar Refractivity70.2┬▒0.3 cm3
Polarizability27.8┬▒0.5 10-24cm3
Surface Tension61.3┬▒3.0 dyne/cm
Molar Volume189.8┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      215 ┬░C LKT Labs
      [O9210]
      215.5 ┬░C Jean-Claude Bradley Open Melting Point Dataset 16963, 17371
    • Experimental LogP:

      1.436 Vitas-M STK594696
    • Experimental Solubility:

      DMSO 7 mg/mL; Water <1 mg/mL; Ethanol <1 mg/mL MedChem Express http://www.medchemexpress.com/stavudine.html, HY-B0114
      DMSO:15mg/mL MedChem Express HY-B0114
      Soluble in DMSO (9mg/mL). LKT Labs
      [O9210]
      Soluble to 50 mM in DMSO Tocris Bioscience 3864
  • Miscellaneous
    • Safety:

      None LKT Labs
      [O9210]
    • Target Organs:

      Sodium Channel inhibitor TargetMol T0440
    • Drug Status:

      approved BIONET-Key Organics KS-5197
    • Compound Source:

      synthetic Microsource
      [01504243]
    • Bio Activity:

      Anticonvulsant; inhibits Na+ channel activity Tocris Bioscience 3864
      Anticonvulsant; protects mice and rats against generalized tonic-clonic seizures induced by electroshock. Thought to act via inhibition of sodium channel activity. Tocris Bioscience 3864
      Ion Channels Tocris Bioscience 3864
      Membrane Tranporter/Ion Channel MedChem Express HY-B0114
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0114
      Membrane Transporter/Ion Channel TargetMol T0440
      Neuroleptic agent; Zerenex Molecular
      [ZBioX-0430]
      Oxcarbazepine inhibits the binding of [3H]BTX to sodium channels with IC50 of 160 ?M and also inhibits the influx of 22Na+ into rat brain synaptosomes with IC50 about 100 ?M.; Target: Sodium Channel; Oxcarbazepine is an antiepileptic drug with a chemical structure similar to carbamazepine, but with different metabolism. MedChem Express HY-B0114
      Sodium Channel MedChem Express HY-B0114
      Sodium Channel TargetMol T0440
      Sodium Channels Tocris Bioscience 3864
      Voltage-gated Sodium Channels Tocris Bioscience 3864
  • Gas Chromatography
    • Retention Index (Kovats):

      2427 (estimated with error: 89) NIST Spectra mainlib_286801, replib_335005

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

Density: 1.3┬▒0.1 g/cm3
Boiling Point: 457.2┬▒55.0 °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┬▒31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 70.2┬▒0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.49
ACD/KOC (pH 5.5): 247.41
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.49
ACD/KOC (pH 7.4): 247.41
Polar Surface Area: 63 Å2
Polarizability: 27.8┬▒0.5 10-24cm3
Surface Tension: 61.3┬▒3.0 dyne/cm
Molar Volume: 189.8┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 441.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 185.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.57E-009 (Modified Grain method)
 MP (exp database): 215.5 deg C
 Subcooled liquid VP: 8.1E-007 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): 202.8
 log Kow used: 1.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.92E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.239E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.11 (KowWin est)
 Log Kaw used: -10.548 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.658
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6889
 Biowin2 (Non-Linear Model) : 0.3895
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5443 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3930 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0894
 Biowin6 (MITI Non-Linear Model): 0.0436
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4410
 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): 0.000108 Pa (8.1E-007 mm Hg)
 Log Koa (Koawin est ): 11.658
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0278 
 Octanol/air (Koa) model: 0.112 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.501 
 Mackay model : 0.69 
 Octanol/air (Koa) model: 0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.1465 E-12 cm3/molecule-sec
 Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.560 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 361.8
 Log Koc: 2.559 

 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 = -0.689 (BCF = 0.2048)
 log Kow used: 1.11 (estimated)

 Volatilization from Water:
 Henry LC: 6.92E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.344E+009 hours (5.599E+007 days)
 Half-Life from Model Lake : 1.466E+010 hours (6.108E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 3.6e-005 9.12 1000 
 Water 39.3 900 1000 
 Soil 60.6 1.8e+003 1000 
 Sediment 0.0851 8.1e+003 0 
 Persistence Time: 1.08e+003 hr




 

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