DL-3-Aminoalanine C3H8N2O2 structure – Flashcards
Flashcard maker : Will Walter
| Molecular Formula | C3H8N2O2 |
| Average mass | 104.108 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 325.6±32.0 °C at 760 mmHg |
| Flash Point | 150.7±25.1 °C |
| Molar Refractivity | 24.5±0.3 cm3 |
| Polarizability | 9.7±0.5 10-24cm3 |
| Surface Tension | 65.5±3.0 dyne/cm |
| Molar Volume | 80.4±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: | 325.6±32.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 62.4±6.0 kJ/mol |
| Flash Point: | 150.7±25.1 °C |
| Index of Refraction: | 1.522 |
| Molar Refractivity: | 24.5±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 5 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | -1.74 |
| ACD/LogD (pH 5.5): | -4.92 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -4.33 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 89 Å2 |
| Polarizability: | 9.7±0.5 10-24cm3 |
| Surface Tension: | 65.5±3.0 dyne/cm |
| Molar Volume: | 80.4±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) = -4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.05 (Adapted Stein & Brown method) Melting Pt (deg C): 293.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-009 (Modified Grain method) Subcooled liquid VP: 4.47E-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): 1e+006 log Kow used: -4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 1.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.219E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.46 (KowWin est) Log Kaw used: -11.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0783 Biowin2 (Non-Linear Model) : 0.9878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3826 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1697 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6489 Biowin6 (MITI Non-Linear Model): 0.6024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2376 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000596 Pa (4.47E-006 mm Hg) Log Koa (Koawin est ): 6.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00503 Octanol/air (Koa) model: 1.35E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.154 Mackay model : 0.287 Octanol/air (Koa) model: 0.000108 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.8478 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.838 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.066 Log Koc: 0.315 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: -4.46 (estimated) Volatilization from Water: Henry LC: 1.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.879E+009 hours (1.616E+008 days) Half-Life from Model Lake : 4.232E+010 hours (1.763E+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 7.78e-006 3.67 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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