5-Methylhexanal C7H14O structure – Flashcards
Flashcard maker : Julia Rush
| Molecular Formula | C7H14O |
| Average mass | 114.186 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 141.2±8.0 °C at 760 mmHg |
| Flash Point | 32.6±5.4 °C |
| Molar Refractivity | 34.6±0.3 cm3 |
| Polarizability | 13.7±0.5 10-24cm3 |
| Surface Tension | 25.0±3.0 dyne/cm |
| Molar Volume | 141.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 141.2±8.0 °C at 760 mmHg |
| Vapour Pressure: | 5.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.8±3.0 kJ/mol |
| Flash Point: | 32.6±5.4 °C |
| Index of Refraction: | 1.403 |
| Molar Refractivity: | 34.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.32 |
| ACD/LogD (pH 5.5): | 2.20 |
| ACD/BCF (pH 5.5): | 27.91 |
| ACD/KOC (pH 5.5): | 377.10 |
| ACD/LogD (pH 7.4): | 2.20 |
| ACD/BCF (pH 7.4): | 27.91 |
| ACD/KOC (pH 7.4): | 377.10 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 13.7±0.5 10-24cm3 |
| Surface Tension: | 25.0±3.0 dyne/cm |
| Molar Volume: | 141.8±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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 141.17 (Adapted Stein & Brown method) Melting Pt (deg C): -54.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1348 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4275.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-004 atm-m3/mole Group Method: 4.06E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.710E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -1.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9778 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9691 (weeks ) Biowin4 (Primary Survey Model) : 3.8796 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8822 Biowin6 (MITI Non-Linear Model): 0.9608 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7116 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): 739 Pa (5.54 mm Hg) Log Koa (Koawin est ): 4.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.06E-009 Octanol/air (Koa) model: 3.56E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.47E-007 Mackay model : 3.25E-007 Octanol/air (Koa) model: 2.85E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.2358 E-12 cm3/molecule-sec Half-Life = 0.354 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.245 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.36E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.8 Log Koc: 1.428 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 = 1.006 (BCF = 10.15) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 0.000406 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.631 hours Half-Life from Model Lake : 118.3 hours (4.93 days) Removal In Wastewater Treatment: Total removal: 17.56 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.13 percent Total to Air: 15.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.58 8.49 1000 Water 31.1 360 1000 Soil 66.2 720 1000 Sediment 0.143 3.24e+003 0 Persistence Time: 256 hr
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