6-Methoxy-6-oxohexanoic acid C7H12O4 structure – Flashcards
Flashcard maker : Alexander Barker
Contents
| Molecular Formula | C7H12O4 |
| Average mass | 160.168 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 291.6±0.0 °C at 760 mmHg |
| Flash Point | 107.9±13.3 °C |
| Molar Refractivity | 37.8±0.3 cm3 |
| Polarizability | 15.0±0.5 10-24cm3 |
| Surface Tension | 39.8±3.0 dyne/cm |
| Molar Volume | 142.2±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 291.6±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 58.4±6.0 kJ/mol |
| Flash Point: | 107.9±13.3 °C |
| Index of Refraction: | 1.445 |
| Molar Refractivity: | 37.8±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.50 |
| ACD/LogD (pH 5.5): | -0.03 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 9.18 |
| ACD/LogD (pH 7.4): | -1.83 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 64 Å2 |
| Polarizability: | 15.0±0.5 10-24cm3 |
| Surface Tension: | 39.8±3.0 dyne/cm |
| Molar Volume: | 142.2±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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.63 (Adapted Stein & Brown method) Melting Pt (deg C): 60.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0111 (Mean VP of Antoine & Grain methods) MP (exp database): 9 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.948e+004 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-009 atm-m3/mole Group Method: 3.22E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.201E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -6.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9182 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3500 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2312 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9586 Biowin6 (MITI Non-Linear Model): 0.9616 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2191 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): 1.51 Pa (0.0113 mm Hg) Log Koa (Koawin est ): 8.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-006 Octanol/air (Koa) model: 2.48E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.19E-005 Mackay model : 0.000159 Octanol/air (Koa) model: 0.00198 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7814 E-12 cm3/molecule-sec Half-Life = 2.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.844 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 3.22E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.301E+006 hours (9.588E+004 days) Half-Life from Model Lake : 2.51E+007 hours (1.046E+006 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0109 53.7 1000 Water 30.4 208 1000 Soil 69.5 416 1000 Sediment 0.0586 1.87e+003 0 Persistence Time: 404 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
