Methyl 3-oxopentanoate C6H10O3 structure – Flashcards
Flashcard maker : Kieran Carr
Contents
| Molecular Formula | C6H10O3 |
| Average mass | 130.142 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 207.8±0.0 °C at 760 mmHg |
| Flash Point | 71.1±0.0 °C |
| Molar Refractivity | 31.7±0.3 cm3 |
| Polarizability | 12.5±0.5 10-24cm3 |
| Surface Tension | 30.3±3.0 dyne/cm |
| Molar Volume | 128.2±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: | 207.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.4±3.0 kJ/mol |
| Flash Point: | 71.1±0.0 °C |
| Index of Refraction: | 1.408 |
| Molar Refractivity: | 31.7±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.72 |
| ACD/LogD (pH 5.5): | 0.38 |
| ACD/BCF (pH 5.5): | 1.15 |
| ACD/KOC (pH 5.5): | 38.59 |
| ACD/LogD (pH 7.4): | 0.38 |
| ACD/BCF (pH 7.4): | 1.15 |
| ACD/KOC (pH 7.4): | 38.56 |
| Polar Surface Area: | 43 Å2 |
| Polarizability: | 12.5±0.5 10-24cm3 |
| Surface Tension: | 30.3±3.0 dyne/cm |
| Molar Volume: | 128.2±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) = -0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.06 (Adapted Stein & Brown method) Melting Pt (deg C): -19.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.37e+005 log Kow used: -0.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9032e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.037E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.20 (KowWin est) Log Kaw used: -5.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8666 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0293 (weeks ) Biowin4 (Primary Survey Model) : 3.8667 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8861 Biowin6 (MITI Non-Linear Model): 0.9501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5089 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): 199 Pa (1.49 mm Hg) Log Koa (Koawin est ): 4.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E-008 Octanol/air (Koa) model: 2.42E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.45E-007 Mackay model : 1.21E-006 Octanol/air (Koa) model: 1.93E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6657 E-12 cm3/molecule-sec Half-Life = 6.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 77.058 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.77E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.001 Log Koc: 0.301 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.704E-001 L/mol-sec Kb Half-Life at pH 8: 14.063 days Kb Half-Life at pH 7: 140.631 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.20 (estimated) Volatilization from Water: Henry LC: 1.57E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4255 hours (177.3 days) Half-Life from Model Lake : 4.652E+004 hours (1938 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.44 154 1000 Water 41.3 360 1000 Soil 56.2 720 1000 Sediment 0.076 3.24e+003 0 Persistence Time: 475 hr
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