Oxcarbazepine C15H12N2O2 structure – Flashcards
Flashcard maker : Matilda Campbell
Contents
| Molecular Formula | C15H12N2O2 |
| Average mass | 252.268 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 457.2±55.0 °C at 760 mmHg |
| Flash Point | 230.3±31.5 °C |
| Molar Refractivity | 70.2±0.3 cm3 |
| Polarizability | 27.8±0.5 10-24cm3 |
| Surface Tension | 61.3±3.0 dyne/cm |
| Molar Volume | 189.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
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 Agency’s 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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