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CSID:72468, http://www.inter-base.net/Chemical-Structure.72468.html (accessed 12:22, Oct 30, 2021) CopyCopied




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Density: 0.8±0.1 g/cm3
Boiling Point: 138.8±8.0 °C in ~ 760 mmHg
Vapour Pressure: 6.6±0.3 mmHg at 25°C
Enthalpy the Vaporization: 37.6±3.0 kJ/mol
Flash Point: 31.0±7.5 °C
Index of Refraction: 1.402
Molar Refractivity: 34.5±0.3 cm3
#H link acceptors: 1
#H link donors: 0
#Freely Rotating Bonds: 3
#Rule the 5 Violations: 0

ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.20
ACD/KOC (pH 5.5): 244.07
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.20
ACD/KOC (pH 7.4): 244.07
Polar surface ar Area: 17 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 141.6±3.0 cm3

Predicted data is produced using the US ecological Protection Agency’s EPISuite™

log in Octanol-Water Partition Coef (SRC): log in Kow (KOWWIN v1.67 estimate) = 1.66 boiling Pt, melt Pt, Vapor pressure Estimations (MPBPWIN v1.42): cook Pt (deg C): 127.98 (Adapted Stein & Brown method) melting Pt (deg C): -54.26 (Mean or load MP) VP(mm Hg,25 deg C): 13.4 (Mean VP that Antoine & serial methods) Water Solubility estimate from log Kow (WSKOW v1.41): Water Solubility in ~ 25 deg C (mg/L): 4057 log Kow used: 1.66 (estimated) no-melting pt equation offered Water Sol calculation from Fragments: Wat solar (v1.01 est) = 6268.1 mg/L ECOSAR class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law constant (25 deg C) : Bond an approach : 1.54E-004 atm-m3/mole team Method: 2.45E-004 atm-m3/mole Henrys LC : 4.963E-004 atm-m3/mole log in Octanol-Air Partition Coefficient (25 deg C) : log in Kow used: 1.66 (KowWin est) log Kaw used: -2.201 (HenryWin est) log Koa (KOAWIN v1.10 estimate): 3.861 log Koa (experimental database): nobody Probability of rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7000 Biowin2 (Non-Linear Model) : 0.7179 expert Survey Biodegradation Results: Biowin3 (Ultimate survey Model): 2.9243 (weeks ) Biowin4 (Primary survey Model) : 3.6608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI straight Model) : 0.5396 Biowin6 (MITI Non-Linear Model): 0.7068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic linear Model): 0.0916 ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01): structure incompatible with present estimation method! Sorption to aerosols (25 Dec C): Vapor push (liquid/subcooled): 1.67E+003 Pa (12.5 mm Hg) log Koa (Koawin est ): 3.861 Kp (particle/gas partition coef. (m3/ug)): Mackay version : 1.8E-009 Octanol/air (Koa) model: 1.78E-009 fraction sorbed come airborne particulates (phi): Junge-Pankow design : 6.5E-008 Mackay version : 1.44E-007 Octanol/air (Koa) model: 1.43E-007 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: overall OH Rate consistent = 9.9230 E-12 cm3/molecule-sec Half-Life = 1.078 job (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.935 Hrs Ozone Reaction: No Ozone Reaction Estimation fraction sorbed to airborne particulates (phi): 1.05E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.55 log in Koc: 1.353 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : rate constants deserve to NOT be estimated for this structure! Bioaccumulation estimates from log in Kow (BCFWIN v2.17): log BCF from regression-based technique = 0.575 (BCF = 3.759) log Kow used: 1.66 (estimated) Volatilization native Water: Henry LC: 0.000245 atm-m3/mole (estimated by group SAR Method) Half-Life from version River: 3.644 hrs Half-Life from design Lake : 129.4 hours (5.39 days) remove In Wastewater Treatment: complete removal: 12.24 percent full biodegradation: 0.09 percent total sludge adsorption: 1.77 percent full to Air: 10.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: fixed Amount Half-Life Emissions (percent) (hr) (kg/hr) air 7.22 25.9 1000 Water 39.1 360 1000 soil 53.6 720 1000 Sediment 0.102 3.24e+003 0 Persistence Time: 232 hr

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