afalanine C11H13NO3 structure – Flashcards
Flashcard maker : Julia Rush
Contents
| Molecular Formula | C11H13NO3 |
| Average mass | 207.226 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 453.9±38.0 °C at 760 mmHg |
| Flash Point | 228.3±26.8 °C |
| Molar Refractivity | 54.8±0.3 cm3 |
| Polarizability | 21.7±0.5 10-24cm3 |
| Surface Tension | 48.4±3.0 dyne/cm |
| Molar Volume | 172.7±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 453.9±38.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 75.2±3.0 kJ/mol |
| Flash Point: | 228.3±26.8 °C |
| Index of Refraction: | 1.548 |
| Molar Refractivity: | 54.8±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.78 |
| ACD/LogD (pH 5.5): | -2.29 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -3.65 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 66 Å2 |
| Polarizability: | 21.7±0.5 10-24cm3 |
| Surface Tension: | 48.4±3.0 dyne/cm |
| Molar Volume: | 172.7±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) = 1.10 Log Kow (Exper. database match) = 0.93 Exper. Ref: Green,PG et al. (1991) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.59 (Adapted Stein & Brown method) Melting Pt (deg C): 163.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-007 (Modified Grain method) MP (exp database): 171-173 deg C Subcooled liquid VP: 6.43E-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): 6450 log Kow used: 0.93 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0801e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.413E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (exp database) Log Kaw used: -10.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1145 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9988 (weeks ) Biowin4 (Primary Survey Model) : 4.0761 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3386 Biowin6 (MITI Non-Linear Model): 0.2610 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1712 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): 0.000857 Pa (6.43E-006 mm Hg) Log Koa (Koawin est ): 11.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0035 Octanol/air (Koa) model: 0.131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.112 Mackay model : 0.219 Octanol/air (Koa) model: 0.913 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.4535 E-12 cm3/molecule-sec Half-Life = 0.550 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.598 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.04 Log Koc: 1.708 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: 0.93 (expkow database) Volatilization from Water: Henry LC: 3.91E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.156E+009 hours (8.982E+007 days) Half-Life from Model Lake : 2.352E+010 hours (9.798E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.05e-005 13.2 1000 Water 35.1 360 1000 Soil 64.8 720 1000 Sediment 0.0695 3.24e+003 0 Persistence Time: 606 hr
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