Methylglyoxal C3H4O2 structure – Flashcards
Flashcard maker : Sarah Adrian
Contents
| Molecular Formula | C3H4O2 |
| Average mass | 72.063 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 72.0±0.0 °C at 760 mmHg |
| Flash Point | 2.5±4.4 °C |
| Molar Refractivity | 16.2±0.3 cm3 |
| Polarizability | 6.4±0.5 10-24cm3 |
| Surface Tension | 27.1±3.0 dyne/cm |
| Molar Volume | 72.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 72.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 120.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.3±3.0 kJ/mol |
| Flash Point: | 2.5±4.4 °C |
| Index of Refraction: | 1.364 |
| Molar Refractivity: | 16.2±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.80 |
| ACD/LogD (pH 5.5): | -0.58 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 11.52 |
| ACD/LogD (pH 7.4): | -0.58 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 11.52 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 6.4±0.5 10-24cm3 |
| Surface Tension: | 27.1±3.0 dyne/cm |
| Molar Volume: | 72.5±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) = -1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 107.85 (Adapted Stein & Brown method) Melting Pt (deg C): -54.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 121 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 72 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.50 (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: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-007 atm-m3/mole Group Method: Incomplete Exper Database: 2.70E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.147E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.50 (KowWin est) Log Kaw used: -4.957 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9979 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0622 (weeks ) Biowin4 (Primary Survey Model) : 3.9404 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9096 Biowin6 (MITI Non-Linear Model): 0.9611 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8791 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): 1.57E+004 Pa (118 mm Hg) Log Koa (Koawin est ): 3.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E-010 Octanol/air (Koa) model: 7.03E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.89E-009 Mackay model : 1.53E-008 Octanol/air (Koa) model: 5.62E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.7605 E-12 cm3/molecule-sec Half-Life = 0.838 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.059 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.11E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: -1.50 (estimated) Volatilization from Water: Henry LC: 2.7E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1842 hours (76.73 days) Half-Life from Model Lake : 2.016E+004 hours (840.1 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.45 14.9 1000 Water 46 360 1000 Soil 52.5 720 1000 Sediment 0.0841 3.24e+003 0 Persistence Time: 375 hr
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