Laquinimod C19H17ClN2O3 structure – Flashcards
Flashcard maker : Adrien Vincent
| Molecular Formula | C19H17ClN2O3 |
| Average mass | 356.803 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 484.8±45.0 °C at 760 mmHg |
| Flash Point | 247.0±28.7 °C |
| Molar Refractivity | 96.0±0.3 cm3 |
| Polarizability | 38.1±0.5 10-24cm3 |
| Surface Tension | 64.3±3.0 dyne/cm |
| Molar Volume | 255.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 484.8±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 79.0±3.0 kJ/mol |
| Flash Point: | 247.0±28.7 °C |
| Index of Refraction: | 1.674 |
| Molar Refractivity: | 96.0±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.56 |
| ACD/LogD (pH 5.5): | 1.74 |
| ACD/BCF (pH 5.5): | 7.36 |
| ACD/KOC (pH 5.5): | 78.54 |
| ACD/LogD (pH 7.4): | -0.03 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.33 |
| Polar Surface Area: | 61 Å2 |
| Polarizability: | 38.1±0.5 10-24cm3 |
| Surface Tension: | 64.3±3.0 dyne/cm |
| Molar Volume: | 255.7±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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.75 (Adapted Stein & Brown method) Melting Pt (deg C): 238.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-014 (Modified Grain method) Subcooled liquid VP: 3.57E-012 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): 39.5 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.919 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.092E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -12.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1024 Biowin2 (Non-Linear Model) : 0.9856 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2776 (weeks-months) Biowin4 (Primary Survey Model) : 3.7128 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1872 Biowin6 (MITI Non-Linear Model): 0.0221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2476 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): 4.76E-010 Pa (3.57E-012 mm Hg) Log Koa (Koawin est ): 15.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.3E+003 Octanol/air (Koa) model: 300 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.7976 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.308 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 660.9 Log Koc: 2.820 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 = 1.242 (BCF = 17.47) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 6.63E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.668E+011 hours (6.95E+009 days) Half-Life from Model Lake : 1.82E+012 hours (7.582E+010 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.019 4.4 1000 Water 16.5 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.55e+003 hr
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