Acetolactone C2H2O2 structure – Flashcards
Flashcard maker : Isabella Parker
| Molecular Formula | C2H2O2 |
| Average mass | 58.036 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 18.6±23.0 °C at 760 mmHg |
| Flash Point | -36.7±20.0 °C |
| Molar Refractivity | 11.0±0.3 cm3 |
| Polarizability | 4.3±0.5 10-24cm3 |
| Surface Tension | 45.5±3.0 dyne/cm |
| Molar Volume | 40.8±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 18.6±23.0 °C at 760 mmHg |
| Vapour Pressure: | 963.8±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 26.6±3.0 kJ/mol |
| Flash Point: | -36.7±20.0 °C |
| Index of Refraction: | 1.450 |
| Molar Refractivity: | 11.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.83 |
| ACD/LogD (pH 5.5): | -0.49 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 12.97 |
| ACD/LogD (pH 7.4): | -0.49 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 12.97 |
| Polar Surface Area: | 30 Å2 |
| Polarizability: | 4.3±0.5 10-24cm3 |
| Surface Tension: | 45.5±3.0 dyne/cm |
| Molar Volume: | 40.8±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) = -1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 129.07 (Adapted Stein & Brown method) Melting Pt (deg C): -63.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 10.4 (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: -1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8107e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-004 atm-m3/mole Group Method: 1.69E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.942E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.29 (KowWin est) Log Kaw used: -1.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8941 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2111 (weeks ) Biowin4 (Primary Survey Model) : 3.9930 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9029 Biowin6 (MITI Non-Linear Model): 0.9716 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8879 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): 1.29E+003 Pa (9.67 mm Hg) Log Koa (Koawin est ): 0.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E-009 Octanol/air (Koa) model: 7.48E-013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.4E-008 Mackay model : 1.86E-007 Octanol/air (Koa) model: 5.99E-011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0093 E-12 cm3/molecule-sec Half-Life = 1154.416 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.35E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.097 Log Koc: 0.322 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: -1.29 (estimated) Volatilization from Water: Henry LC: 0.000412 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.86 hours Half-Life from Model Lake : 84.17 hours (3.507 days) Removal In Wastewater Treatment: Total removal: 17.23 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.52 percent Total to Air: 15.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 35.1 2.77e+004 1000 Water 42.5 360 1000 Soil 22.3 720 1000 Sediment 0.0777 3.24e+003 0 Persistence Time: 201 hr
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