Baclofen C10H12ClNO2 structure – Flashcards
Flashcard maker : Robert May
Contents
| Molecular Formula | C10H12ClNO2 |
| Average mass | 213.661 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 364.3±32.0 °C at 760 mmHg |
| Flash Point | 174.1±25.1 °C |
| Molar Refractivity | 55.1±0.3 cm3 |
| Polarizability | 21.8±0.5 10-24cm3 |
| Surface Tension | 53.1±3.0 dyne/cm |
| Molar Volume | 166.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 364.3±32.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.4±3.0 kJ/mol |
| Flash Point: | 174.1±25.1 °C |
| Index of Refraction: | 1.577 |
| Molar Refractivity: | 55.1±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.56 |
| ACD/LogD (pH 5.5): | -0.95 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.94 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 63 Å2 |
| Polarizability: | 21.8±0.5 10-24cm3 |
| Surface Tension: | 53.1±3.0 dyne/cm |
| Molar Volume: | 166.3±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) = -1.32 Log Kow (Exper. database match) = -0.96 Exper. Ref: Pomona (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.87 (Adapted Stein & Brown method) Melting Pt (deg C): 293.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-008 (Modified Grain method) MP (exp database): 206-208 deg C Subcooled liquid VP: 2.3E-006 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): 2090 log Kow used: -0.96 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16278 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-012 atm-m3/mole Group Method: 2.08E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.740E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.96 (exp database) Log Kaw used: -9.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7446 Biowin2 (Non-Linear Model) : 0.5718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8346 (weeks ) Biowin4 (Primary Survey Model) : 3.7344 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4191 Biowin6 (MITI Non-Linear Model): 0.1963 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3868 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): 0.000307 Pa (2.3E-006 mm Hg) Log Koa (Koawin est ): 8.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00978 Octanol/air (Koa) model: 0.000111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.261 Mackay model : 0.439 Octanol/air (Koa) model: 0.0088 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.6513 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.409 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.7 Log Koc: 2.273 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: -0.96 (expkow database) Volatilization from Water: Henry LC: 2.08E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.115E+009 hours (1.714E+008 days) Half-Life from Model Lake : 4.489E+010 hours (1.87E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.25e-006 6.82 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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