3-Chloro-2-pentanone C5H9ClO structure – Flashcards
Flashcard maker : Jay Barber
| Molecular Formula | C5H9ClO |
| Average mass | 120.577 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 135.2±8.0 °C at 760 mmHg |
| Flash Point | 50.5±9.6 °C |
| Molar Refractivity | 30.1±0.3 cm3 |
| Polarizability | 11.9±0.5 10-24cm3 |
| Surface Tension | 26.4±3.0 dyne/cm |
| Molar Volume | 119.9±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 135.2±8.0 °C at 760 mmHg |
| Vapour Pressure: | 7.8±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.3±3.0 kJ/mol |
| Flash Point: | 50.5±9.6 °C |
| Index of Refraction: | 1.415 |
| Molar Refractivity: | 30.1±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.30 |
| ACD/LogD (pH 5.5): | 1.07 |
| ACD/BCF (pH 5.5): | 3.85 |
| ACD/KOC (pH 5.5): | 91.34 |
| ACD/LogD (pH 7.4): | 1.07 |
| ACD/BCF (pH 7.4): | 3.85 |
| ACD/KOC (pH 7.4): | 91.34 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 11.9±0.5 10-24cm3 |
| Surface Tension: | 26.4±3.0 dyne/cm |
| Molar Volume: | 119.9±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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 131.01 (Adapted Stein & Brown method) Melting Pt (deg C): -49.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.611e+004 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24653 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.415E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -2.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5856 Biowin2 (Non-Linear Model) : 0.2671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7370 (weeks-months) Biowin4 (Primary Survey Model) : 3.5509 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4718 Biowin6 (MITI Non-Linear Model): 0.4031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1305 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): 1.18E+003 Pa (8.85 mm Hg) Log Koa (Koawin est ): 3.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E-009 Octanol/air (Koa) model: 1.66E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.18E-008 Mackay model : 2.03E-007 Octanol/air (Koa) model: 1.33E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8447 E-12 cm3/molecule-sec Half-Life = 2.782 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.384 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.48E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.67 Log Koc: 1.067 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: 0.93 (estimated) Volatilization from Water: Henry LC: 3.08E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 21.99 hours Half-Life from Model Lake : 332 hours (13.83 days) Removal In Wastewater Treatment: Total removal: 3.51 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 1.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.92 66.8 1000 Water 49 900 1000 Soil 46 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 489 hr
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