Methyl (2E)-3-(2-nitrophenyl)acrylate C10H9NO4 structure – Flashcards
Flashcard maker : Owen Clarke
| Molecular Formula | C10H9NO4 |
| Average mass | 207.183 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 343.3±25.0 °C at 760 mmHg |
| Flash Point | 160.9±25.2 °C |
| Molar Refractivity | 55.1±0.3 cm3 |
| Polarizability | 21.8±0.5 10-24cm3 |
| Surface Tension | 49.5±3.0 dyne/cm |
| Molar Volume | 162.2±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 343.3±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 58.7±3.0 kJ/mol |
| Flash Point: | 160.9±25.2 °C |
| Index of Refraction: | 1.595 |
| Molar Refractivity: | 55.1±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.73 |
| ACD/LogD (pH 5.5): | 2.14 |
| ACD/BCF (pH 5.5): | 24.93 |
| ACD/KOC (pH 5.5): | 347.82 |
| ACD/LogD (pH 7.4): | 2.14 |
| ACD/BCF (pH 7.4): | 24.93 |
| ACD/KOC (pH 7.4): | 347.82 |
| Polar Surface Area: | 72 Å2 |
| Polarizability: | 21.8±0.5 10-24cm3 |
| Surface Tension: | 49.5±3.0 dyne/cm |
| Molar Volume: | 162.2±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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.91 (Adapted Stein & Brown method) Melting Pt (deg C): 96.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000168 (Modified Grain method) Subcooled liquid VP: 0.000835 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): 227.4 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 299.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-008 atm-m3/mole Group Method: 6.74E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.014E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -6.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5180 Biowin2 (Non-Linear Model) : 0.8372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7119 (weeks-months) Biowin4 (Primary Survey Model) : 3.6694 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2976 Biowin6 (MITI Non-Linear Model): 0.0544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1855 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): 0.111 Pa (0.000835 mm Hg) Log Koa (Koawin est ): 8.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E-005 Octanol/air (Koa) model: 5.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000972 Mackay model : 0.00215 Octanol/air (Koa) model: 0.00434 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1867 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 22.8467 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.358 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.618 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): 0.00156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 304.2 Log Koc: 2.483 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec Kb Half-Life at pH 8: 1.831 years Kb Half-Life at pH 7: 18.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.975 (BCF = 9.43) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 6.74E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.25E+005 hours (5210 days) Half-Life from Model Lake : 1.364E+006 hours (5.684E+004 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.0534 8.56 1000 Water 21.1 900 1000 Soil 78.7 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 1.38e+003 hr
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