DL-Aspartic acid C4H7NO4 structure – Flashcards
Flashcard maker : Blake Terry
Contents
| Molecular Formula | C4H7NO4 |
| Average mass | 133.103 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 264.1±30.0 °C at 760 mmHg |
| Flash Point | 113.5±24.6 °C |
| Molar Refractivity | 27.2±0.3 cm3 |
| Polarizability | 10.8±0.5 10-24cm3 |
| Surface Tension | 78.2±3.0 dyne/cm |
| Molar Volume | 87.9±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: | 1.5±0.1 g/cm3 |
| Boiling Point: | 264.1±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.3±6.0 kJ/mol |
| Flash Point: | 113.5±24.6 °C |
| Index of Refraction: | 1.531 |
| Molar Refractivity: | 27.2±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.67 |
| ACD/LogD (pH 5.5): | -4.30 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -4.37 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 101 Å2 |
| Polarizability: | 10.8±0.5 10-24cm3 |
| Surface Tension: | 78.2±3.0 dyne/cm |
| Molar Volume: | 87.9±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) = -4.32 Log Kow (Exper. database match) = -3.89 Exper. Ref: Chmelik,J et al. (1991) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.74 (Adapted Stein & Brown method) Melting Pt (deg C): 218.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-007 (Modified Grain method) MP (exp database): 275 deg C Subcooled liquid VP: 0.000149 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: -3.89 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5390 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 8160 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1087e+005 mg/L Wat Sol (Exper. database match) = 5390.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 8160.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.588E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.89 (exp database) Log Kaw used: -12.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9834 Biowin2 (Non-Linear Model) : 0.9711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6587 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4701 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7105 Biowin6 (MITI Non-Linear Model): 0.7306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2471 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): 0.0199 Pa (0.000149 mm Hg) Log Koa (Koawin est ): 8.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000151 Octanol/air (Koa) model: 6.97E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00542 Mackay model : 0.0119 Octanol/air (Koa) model: 0.00554 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.5454 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.842 Log Koc: 0.894 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: -3.89 (expkow database) Volatilization from Water: Henry LC: 1.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.085E+010 hours (2.536E+009 days) Half-Life from Model Lake : 6.638E+011 hours (2.766E+010 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 4.08e-007 6.49 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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