Oxazole C3H3NO structure – Flashcards
Flashcard maker : Sarah Taylor
Contents
| Molecular Formula | C3H3NO |
| Average mass | 69.062 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 69.5±9.0 °C at 760 mmHg |
| Flash Point | 18.9±0.0 °C |
| Molar Refractivity | 16.6±0.3 cm3 |
| Polarizability | 6.6±0.5 10-24cm3 |
| Surface Tension | 31.8±3.0 dyne/cm |
| Molar Volume | 65.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 69.5±9.0 °C at 760 mmHg |
| Vapour Pressure: | 145.4±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.8±3.0 kJ/mol |
| Flash Point: | 18.9±0.0 °C |
| Index of Refraction: | 1.422 |
| Molar Refractivity: | 16.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.12 |
| ACD/LogD (pH 5.5): | 0.22 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 31.52 |
| ACD/LogD (pH 7.4): | 0.22 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 31.52 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 6.6±0.5 10-24cm3 |
| Surface Tension: | 31.8±3.0 dyne/cm |
| Molar Volume: | 65.5±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) = 0.21 Log Kow (Exper. database match) = 0.12 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 71.15 (Adapted Stein & Brown method) Melting Pt (deg C): -53.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 134 (Mean VP of Antoine & Grain methods) BP (exp database): 69.5 deg C VP (exp database): 1.32E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.071e+005 log Kow used: 0.12 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94220 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.137E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (exp database) Log Kaw used: -3.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7147 Biowin2 (Non-Linear Model) : 0.8837 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0465 (weeks ) Biowin4 (Primary Survey Model) : 3.7481 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5313 Biowin6 (MITI Non-Linear Model): 0.7094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5498 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): 1.76E+004 Pa (132 mm Hg) Log Koa (Koawin est ): 3.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-010 Octanol/air (Koa) model: 1.12E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.16E-009 Mackay model : 1.36E-008 Octanol/air (Koa) model: 9E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.1000 E-12 cm3/molecule-sec Half-Life = 1.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.105 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.9E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.71 Log Koc: 1.953 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: 0.12 (expkow database) Volatilization from Water: Henry LC: 7.04E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 69.96 hours (2.915 days) Half-Life from Model Lake : 832.9 hours (34.7 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.23 28.2 1000 Water 46.9 360 1000 Soil 49.8 720 1000 Sediment 0.0868 3.24e+003 0 Persistence Time: 337 hr
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