1,3-Oxazolidin-5-one C3H5NO2 structure – Flashcards
Flashcard maker : Jaxon Wilson
| Molecular Formula | C3H5NO2 |
| Average mass | 87.077 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 260.3±33.0 °C at 760 mmHg |
| Flash Point | 111.2±25.4 °C |
| Molar Refractivity | 18.9±0.3 cm3 |
| Polarizability | 7.5±0.5 10-24cm3 |
| Surface Tension | 33.7±3.0 dyne/cm |
| Molar Volume | 72.3±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 260.3±33.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.8±3.0 kJ/mol |
| Flash Point: | 111.2±25.4 °C |
| Index of Refraction: | 1.436 |
| Molar Refractivity: | 18.9±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.86 |
| ACD/LogD (pH 5.5): | -1.78 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.54 |
| ACD/LogD (pH 7.4): | -1.30 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 4.63 |
| Polar Surface Area: | 38 Å2 |
| Polarizability: | 7.5±0.5 10-24cm3 |
| Surface Tension: | 33.7±3.0 dyne/cm |
| Molar Volume: | 72.3±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) = -0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.51 (Adapted Stein & Brown method) Melting Pt (deg C): 14.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.224 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.567E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.54 (KowWin est) Log Kaw used: -3.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0341 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1714 (weeks ) Biowin4 (Primary Survey Model) : 3.9943 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8696 Biowin6 (MITI Non-Linear Model): 0.9338 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9452 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): 27.5 Pa (0.206 mm Hg) Log Koa (Koawin est ): 3.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E-007 Octanol/air (Koa) model: 3.3E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.95E-006 Mackay model : 8.74E-006 Octanol/air (Koa) model: 2.64E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.6180 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.743 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.34E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.027 Log Koc: 0.605 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.54 (estimated) Volatilization from Water: Henry LC: 5.24E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 105.2 hours (4.384 days) Half-Life from Model Lake : 1226 hours (51.09 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.557 3.49 1000 Water 48.6 360 1000 Soil 50.8 720 1000 Sediment 0.0891 3.24e+003 0 Persistence Time: 326 hr
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