5-Oxohexanoic acid C6H10O3 structure – Flashcards
Flashcard maker : Jacob Herring
Contents
| Molecular Formula | C6H10O3 |
| Average mass | 130.142 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 275.5±13.0 °C at 760 mmHg |
| Flash Point | 134.6±16.3 °C |
| Molar Refractivity | 31.4±0.3 cm3 |
| Polarizability | 12.5±0.5 10-24cm3 |
| Surface Tension | 38.8±3.0 dyne/cm |
| Molar Volume | 119.3±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 275.5±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.6±6.0 kJ/mol |
| Flash Point: | 134.6±16.3 °C |
| Index of Refraction: | 1.440 |
| Molar Refractivity: | 31.4±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.13 |
| ACD/LogD (pH 5.5): | -0.89 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 2.96 |
| ACD/LogD (pH 7.4): | -2.69 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 54 Å2 |
| Polarizability: | 12.5±0.5 10-24cm3 |
| Surface Tension: | 38.8±3.0 dyne/cm |
| Molar Volume: | 119.3±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) = 0.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.23 (Adapted Stein & Brown method) Melting Pt (deg C): 50.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00721 (Mean VP of Antoine & Grain methods) MP (exp database): 13.5 deg C BP (exp database): 274.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.273e+005 log Kow used: 0.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6641e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.49E-010 atm-m3/mole Group Method: 7.73E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.432E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -7.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7651 Biowin2 (Non-Linear Model) : 0.7943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2537 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0233 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7725 Biowin6 (MITI Non-Linear Model): 0.8854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6294 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): 0.997 Pa (0.00748 mm Hg) Log Koa (Koawin est ): 7.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.01E-006 Octanol/air (Koa) model: 9.25E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000109 Mackay model : 0.000241 Octanol/air (Koa) model: 0.000739 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8256 E-12 cm3/molecule-sec Half-Life = 1.567 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.804 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000175 (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: 0.00 (estimated) Volatilization from Water: Henry LC: 7.73E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.641E+006 hours (3.6E+005 days) Half-Life from Model Lake : 9.426E+007 hours (3.928E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00271 37.6 1000 Water 34.1 208 1000 Soil 65.9 416 1000 Sediment 0.0594 1.87e+003 0 Persistence Time: 389 hr
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