Ethyl (2E)-3-(4-nitrophenyl)acrylate C11H11NO4 structure – Flashcards
Flashcard maker : Ewan Knight
| Molecular Formula | C11H11NO4 |
| Average mass | 221.209 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 326.6±17.0 °C at 760 mmHg |
| Flash Point | 141.1±22.9 °C |
| Molar Refractivity | 59.7±0.3 cm3 |
| Polarizability | 23.7±0.5 10-24cm3 |
| Surface Tension | 47.8±3.0 dyne/cm |
| Molar Volume | 178.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 326.6±17.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.9±3.0 kJ/mol |
| Flash Point: | 141.1±22.9 °C |
| Index of Refraction: | 1.583 |
| Molar Refractivity: | 59.7±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.49 |
| ACD/LogD (pH 5.5): | 2.63 |
| ACD/BCF (pH 5.5): | 58.21 |
| ACD/KOC (pH 5.5): | 638.25 |
| ACD/LogD (pH 7.4): | 2.63 |
| ACD/BCF (pH 7.4): | 58.21 |
| ACD/KOC (pH 7.4): | 638.25 |
| Polar Surface Area: | 72 Å2 |
| Polarizability: | 23.7±0.5 10-24cm3 |
| Surface Tension: | 47.8±3.0 dyne/cm |
| Molar Volume: | 178.7±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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.13 (Adapted Stein & Brown method) Melting Pt (deg C): 98.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-005 (Modified Grain method) MP (exp database): 138-140 deg C Subcooled liquid VP: 0.00041 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): 73.08 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92.771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-008 atm-m3/mole Group Method: 9.09E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.187E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -6.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5114 Biowin2 (Non-Linear Model) : 0.8082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6809 (weeks-months) Biowin4 (Primary Survey Model) : 3.6492 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3053 Biowin6 (MITI Non-Linear Model): 0.0557 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2115 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): 0.0547 Pa (0.00041 mm Hg) Log Koa (Koawin est ): 8.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.49E-005 Octanol/air (Koa) model: 0.000129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00198 Mackay model : 0.00437 Octanol/air (Koa) model: 0.0102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6308 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.2908 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.284 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00317 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 549.5 Log Koc: 2.740 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec Kb Half-Life at pH 8: 1.939 years Kb Half-Life at pH 7: 19.386 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.353 (BCF = 22.53) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 9.09E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.58E+004 hours (3992 days) Half-Life from Model Lake : 1.045E+006 hours (4.355E+004 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.0604 8.17 1000 Water 15.8 900 1000 Soil 84 1.8e+003 1000 Sediment 0.179 8.1e+003 0 Persistence Time: 1.52e+003 hr
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