2,2-Dimethylhexanoic acid C8H16O2 structure – Flashcards
Flashcard maker : Patrick Marsh
Contents
| Molecular Formula | C8H16O2 |
| Average mass | 144.211 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 227.7±8.0 °C at 760 mmHg |
| Flash Point | 102.5±9.8 °C |
| Molar Refractivity | 40.6±0.3 cm3 |
| Polarizability | 16.1±0.5 10-24cm3 |
| Surface Tension | 31.3±3.0 dyne/cm |
| Molar Volume | 155.3±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 227.7±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.1±6.0 kJ/mol |
| Flash Point: | 102.5±9.8 °C |
| Index of Refraction: | 1.437 |
| Molar Refractivity: | 40.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.54 |
| ACD/LogD (pH 5.5): | 1.81 |
| ACD/BCF (pH 5.5): | 9.34 |
| ACD/KOC (pH 5.5): | 106.77 |
| ACD/LogD (pH 7.4): | 0.02 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.75 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 16.1±0.5 10-24cm3 |
| Surface Tension: | 31.3±3.0 dyne/cm |
| Molar Volume: | 155.3±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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.88 (Adapted Stein & Brown method) Melting Pt (deg C): 35.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.069 (Modified Grain method) Subcooled liquid VP: 0.0863 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 637.5 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2733.9 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 : 3.00E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.054E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -3.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6761 Biowin2 (Non-Linear Model) : 0.8487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3313 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1409 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6814 Biowin6 (MITI Non-Linear Model): 0.7760 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2102 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): 11.5 Pa (0.0863 mm Hg) Log Koa (Koawin est ): 6.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E-007 Octanol/air (Koa) model: 1.66E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.42E-006 Mackay model : 2.09E-005 Octanol/air (Koa) model: 0.000133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9968 E-12 cm3/molecule-sec Half-Life = 2.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.687 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.51E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.5 Log Koc: 1.267 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: 2.92 (estimated) Volatilization from Water: Henry LC: 3E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 235.6 hours (9.817 days) Half-Life from Model Lake : 2671 hours (111.3 days) Removal In Wastewater Treatment: Total removal: 5.22 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.94 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.57 51.4 1000 Water 26.8 208 1000 Soil 68.3 416 1000 Sediment 0.298 1.87e+003 0 Persistence Time: 296 hr
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