Ethyl 4-dimethylaminobenzoate C11H15NO2 structure – Flashcards
Flashcard maker : Ember Wagner
Contents
| Molecular Formula | C11H15NO2 |
| Average mass | 193.242 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 296.5±23.0 °C at 760 mmHg |
| Flash Point | 115.0±13.5 °C |
| Molar Refractivity | 57.0±0.3 cm3 |
| Polarizability | 22.6±0.5 10-24cm3 |
| Surface Tension | 38.8±3.0 dyne/cm |
| Molar Volume | 181.8±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: | 296.5±23.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.6±3.0 kJ/mol |
| Flash Point: | 115.0±13.5 °C |
| Index of Refraction: | 1.539 |
| Molar Refractivity: | 57.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.14 |
| ACD/LogD (pH 5.5): | 2.93 |
| ACD/BCF (pH 5.5): | 98.62 |
| ACD/KOC (pH 5.5): | 930.55 |
| ACD/LogD (pH 7.4): | 2.93 |
| ACD/BCF (pH 7.4): | 98.73 |
| ACD/KOC (pH 7.4): | 931.61 |
| Polar Surface Area: | 30 Å2 |
| Polarizability: | 22.6±0.5 10-24cm3 |
| Surface Tension: | 38.8±3.0 dyne/cm |
| Molar Volume: | 181.8±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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.61 (Adapted Stein & Brown method) Melting Pt (deg C): 48.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00616 (Modified Grain method) Subcooled liquid VP: 0.0102 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): 160.4 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 482.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.33E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.765E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -4.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6245 Biowin2 (Non-Linear Model) : 0.8929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6575 (weeks-months) Biowin4 (Primary Survey Model) : 3.5099 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4797 Biowin6 (MITI Non-Linear Model): 0.3827 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6614 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): 1.36 Pa (0.0102 mm Hg) Log Koa (Koawin est ): 7.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E-006 Octanol/air (Koa) model: 6.35E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.97E-005 Mackay model : 0.000176 Octanol/air (Koa) model: 0.000508 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.7442 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.037 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.61 Log Koc: 1.824 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.823E-004 L/mol-sec Kb Half-Life at pH 8: 32.188 years Kb Half-Life at pH 7: 321.879 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.527 (BCF = 33.65) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 7.33E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1112 hours (46.32 days) Half-Life from Model Lake : 1.225E+004 hours (510.2 days) Removal In Wastewater Treatment: Total removal: 4.90 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0974 2.07 1000 Water 20.1 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.36 8.1e+003 0 Persistence Time: 1e+003 hr
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