Hantzsch’s Ester C13H19NO4 structure – Flashcards
Flashcard maker : Daniel Thompson
Contents
| Molecular Formula | C13H19NO4 |
| Average mass | 253.294 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 351.8±42.0 °C at 760 mmHg |
| Flash Point | 166.6±27.9 °C |
| Molar Refractivity | 66.2±0.3 cm3 |
| Polarizability | 26.2±0.5 10-24cm3 |
| Surface Tension | 35.8±3.0 dyne/cm |
| Molar Volume | 229.3±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 351.8±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.7±3.0 kJ/mol |
| Flash Point: | 166.6±27.9 °C |
| Index of Refraction: | 1.489 |
| Molar Refractivity: | 66.2±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.52 |
| ACD/LogD (pH 5.5): | 2.85 |
| ACD/BCF (pH 5.5): | 86.24 |
| ACD/KOC (pH 5.5): | 843.34 |
| ACD/LogD (pH 7.4): | 2.86 |
| ACD/BCF (pH 7.4): | 87.08 |
| ACD/KOC (pH 7.4): | 851.51 |
| Polar Surface Area: | 65 Å2 |
| Polarizability: | 26.2±0.5 10-24cm3 |
| Surface Tension: | 35.8±3.0 dyne/cm |
| Molar Volume: | 229.3±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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.50 (Adapted Stein & Brown method) Melting Pt (deg C): 81.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-005 (Modified Grain method) MP (exp database): 178-183 deg C Subcooled liquid VP: 0.000499 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): 4277 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61900 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.975E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -7.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1291 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9443 (weeks ) Biowin4 (Primary Survey Model) : 3.9835 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7995 Biowin6 (MITI Non-Linear Model): 0.7299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9708 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): 0.0665 Pa (0.000499 mm Hg) Log Koa (Koawin est ): 9.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.51E-005 Octanol/air (Koa) model: 0.00159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00163 Mackay model : 0.00359 Octanol/air (Koa) model: 0.113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.7294 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.129 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.00261 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 94.04 Log Koc: 1.973 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.909E-003 L/mol-sec Kb Half-Life at pH 8: 5.619 years Kb Half-Life at pH 7: 56.190 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.862 (BCF = 7.279) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 4.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.306E+006 hours (9.61E+004 days) Half-Life from Model Lake : 2.516E+007 hours (1.048E+006 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 0.00726 0.828 1000 Water 23.2 360 1000 Soil 76.8 720 1000 Sediment 0.0845 3.24e+003 0 Persistence Time: 677 hr
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