UNII:CQ3ZL1YW7R C9H16O structure – Flashcards
Flashcard maker : Jonathan Walsh
Contents
| Molecular Formula | C9H16O |
| Average mass | 140.223 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 178.5±0.0 °C at 760 mmHg |
| Flash Point | 51.7±0.0 °C |
| Molar Refractivity | 41.8±0.3 cm3 |
| Polarizability | 16.6±0.5 10-24cm3 |
| Surface Tension | 24.9±3.0 dyne/cm |
| Molar Volume | 161.4±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 178.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.5±3.0 kJ/mol |
| Flash Point: | 51.7±0.0 °C |
| Index of Refraction: | 1.432 |
| Molar Refractivity: | 41.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.29 |
| ACD/LogD (pH 5.5): | 2.31 |
| ACD/BCF (pH 5.5): | 33.56 |
| ACD/KOC (pH 5.5): | 430.29 |
| ACD/LogD (pH 7.4): | 2.31 |
| ACD/BCF (pH 7.4): | 33.56 |
| ACD/KOC (pH 7.4): | 430.29 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 16.6±0.5 10-24cm3 |
| Surface Tension: | 24.9±3.0 dyne/cm |
| Molar Volume: | 161.4±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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 194.73 (Adapted Stein & Brown method) Melting Pt (deg C): 6.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42 (Mean VP of Antoine & Grain methods) MP (exp database): -31.8 deg C BP (exp database): 178.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 724.3 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2457.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.617E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -2.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5037 Biowin2 (Non-Linear Model) : 0.2389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6547 (weeks-months) Biowin4 (Primary Survey Model) : 3.4698 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5532 Biowin6 (MITI Non-Linear Model): 0.5862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4493 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): 172 Pa (1.29 mm Hg) Log Koa (Koawin est ): 4.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-008 Octanol/air (Koa) model: 1.29E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.3E-007 Mackay model : 1.4E-006 Octanol/air (Koa) model: 1.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7547 E-12 cm3/molecule-sec Half-Life = 0.778 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.01E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.52 Log Koc: 1.789 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 = 1.159 (BCF = 14.43) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 0.00012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.986 hours Half-Life from Model Lake : 175.5 hours (7.313 days) Removal In Wastewater Treatment: Total removal: 8.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.65 percent Total to Air: 5.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.75 18.7 1000 Water 22.2 900 1000 Soil 75.9 1.8e+003 1000 Sediment 0.155 8.1e+003 0 Persistence Time: 663 hr
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