Methyl 3-cyanopropanoate C5H7NO2 structure – Flashcards
Flashcard maker : Tiffany Hanchett
| Molecular Formula | C5H7NO2 |
| Average mass | 113.115 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 209.7±23.0 °C at 760 mmHg |
| Flash Point | 87.5±9.4 °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
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 209.7±23.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.6±3.0 kJ/mol |
| Flash Point: | 87.5±9.4 °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: | -0.18 |
| ACD/LogD (pH 5.5): | -0.10 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 20.96 |
| ACD/LogD (pH 7.4): | -0.10 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 20.96 |
| 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) = -0.11 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): 0.207 (Mean VP of Antoine & Grain methods) BP (exp database): 211 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.215e+004 log Kow used: -0.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9478e+005 mg/L 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: 1.47E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.270E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.11 (KowWin est) Log Kaw used: -5.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.293 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): 25.5 Pa (0.191 mm Hg) Log Koa (Koawin est ): 5.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-007 Octanol/air (Koa) model: 4.82E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-006 Mackay model : 9.42E-006 Octanol/air (Koa) model: 3.86E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4706 E-12 cm3/molecule-sec Half-Life = 22.727 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.84E-006 (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 : 1.190E+000 L/mol-sec Kb Half-Life at pH 8: 6.743 days Kb Half-Life at pH 7: 67.434 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.11 (estimated) Volatilization from Water: Henry LC: 1.47E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.236E+004 hours (1765 days) Half-Life from Model Lake : 4.622E+005 hours (1.926E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.336 546 1000 Water 38.9 360 1000 Soil 60.7 720 1000 Sediment 0.0716 3.24e+003 0 Persistence Time: 568 hr
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