Ethyl cyanoacetate C5H7NO2 structure – Flashcards
Flashcard maker : Collin Foley
Contents
| Molecular Formula | C5H7NO2 |
| Average mass | 113.115 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 203.6±8.0 °C at 760 mmHg |
| Flash Point | 84.1±5.2 °C |
| Molar Refractivity | 26.9±0.3 cm3 |
| Polarizability | 10.7±0.5 10-24cm3 |
| Surface Tension | 35.8±3.0 dyne/cm |
| Molar Volume | 107.9±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 203.6±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.0±3.0 kJ/mol |
| Flash Point: | 84.1±5.2 °C |
| Index of Refraction: | 1.413 |
| Molar Refractivity: | 26.9±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.06 |
| ACD/LogD (pH 5.5): | -2.13 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -2.53 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 50 Å2 |
| Polarizability: | 10.7±0.5 10-24cm3 |
| Surface Tension: | 35.8±3.0 dyne/cm |
| Molar Volume: | 107.9±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) = 0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 191.08 (Adapted Stein & Brown method) Melting Pt (deg C): -10.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.218 (Mean VP of Antoine & Grain methods) MP (exp database): -22.5 deg C BP (exp database): 210 deg C VP (exp database): 3.88E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.587e+004 log Kow used: 0.02 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9478e+005 mg/L Wat Sol (Exper. database match) = 20000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-008 atm-m3/mole Group Method: Incomplete Exper Database: 2.89E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.808E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.02 (KowWin est) Log Kaw used: -4.928 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1749 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0070 (weeks ) Biowin4 (Primary Survey Model) : 3.8483 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8902 Biowin6 (MITI Non-Linear Model): 0.9437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9803 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): 5.17 Pa (0.0388 mm Hg) Log Koa (Koawin est ): 4.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.8E-007 Octanol/air (Koa) model: 2.18E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.09E-005 Mackay model : 4.64E-005 Octanol/air (Koa) model: 1.74E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7167 E-12 cm3/molecule-sec Half-Life = 6.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 74.767 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.37E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.141 Log Koc: 0.617 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.179E+001 L/mol-sec Kb Half-Life at pH 8: 16.334 hours Kb Half-Life at pH 7: 6.806 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.02 (estimated) Volatilization from Water: Henry LC: 2.89E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2156 hours (89.82 days) Half-Life from Model Lake : 2.361E+004 hours (983.6 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.42 150 1000 Water 42.2 360 1000 Soil 54.3 720 1000 Sediment 0.078 3.24e+003 0 Persistence Time: 443 hr
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