NEOPENTYL METHYL KETONE C7H14O structure – Flashcards
Flashcard maker : Roman Peck
Contents
| Molecular Formula | C7H14O |
| Average mass | 114.186 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 128.1±8.0 °C at 760 mmHg |
| Flash Point | 18.9±0.0 °C |
| Molar Refractivity | 34.5±0.3 cm3 |
| Polarizability | 13.7±0.5 10-24cm3 |
| Surface Tension | 23.4±3.0 dyne/cm |
| Molar Volume | 141.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 128.1±8.0 °C at 760 mmHg |
| Vapour Pressure: | 10.8±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.6±3.0 kJ/mol |
| Flash Point: | 18.9±0.0 °C |
| Index of Refraction: | 1.403 |
| Molar Refractivity: | 34.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.60 |
| ACD/LogD (pH 5.5): | 1.86 |
| ACD/BCF (pH 5.5): | 15.24 |
| ACD/KOC (pH 5.5): | 244.63 |
| ACD/LogD (pH 7.4): | 1.86 |
| ACD/BCF (pH 7.4): | 15.24 |
| ACD/KOC (pH 7.4): | 244.63 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 13.7±0.5 10-24cm3 |
| Surface Tension: | 23.4±3.0 dyne/cm |
| Molar Volume: | 141.3±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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 118.81 (Adapted Stein & Brown method) Melting Pt (deg C): -48.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 14.6 (Mean VP of Antoine & Grain methods) MP (exp database): -64 deg C BP (exp database): 126 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4368 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9205.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-004 atm-m3/mole Group Method: 1.90E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.022E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -2.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5161 Biowin2 (Non-Linear Model) : 0.3124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7122 (weeks-months) Biowin4 (Primary Survey Model) : 3.5073 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6088 Biowin6 (MITI Non-Linear Model): 0.7249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1823 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.81E+003 Pa (13.6 mm Hg) Log Koa (Koawin est ): 3.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-009 Octanol/air (Koa) model: 1.63E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.98E-008 Mackay model : 1.32E-007 Octanol/air (Koa) model: 1.3E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4655 E-12 cm3/molecule-sec Half-Life = 7.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 87.585 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.61E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.58 Log Koc: 1.192 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 = 0.546 (BCF = 3.516) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 0.00019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.383 hours Half-Life from Model Lake : 137.4 hours (5.726 days) Removal In Wastewater Treatment: Total removal: 10.31 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 8.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.2 175 1000 Water 38.8 900 1000 Soil 47.9 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 369 hr
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