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You are watching: 2-pentanone condensed structural formula

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referrals experimental Physico-chemical nature miscellaneous Gas chromatography
Density: 0.8±0.1 g/cm3
Boiling Point: 102.7±3.0 °C at 760 mmHg
Vapour Pressure: 38.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 7.2±0.0 °C
Index that Refraction: 1.383
Molar Refractivity: 25.2±0.3 cm3
#H link acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule that 5 Violations: 0

ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 69.24
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 69.24
Polar surface ar Area: 17 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 108.2±3.0 cm3

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

log Octanol-Water Partition Coef (SRC): log in Kow (KOWWIN v1.67 estimate) = 0.75 log Kow (Exper. Database match) = 0.91 Exper. Ref: Hansch,C et al. (1995) cook Pt, melting Pt, Vapor press Estimations (MPBPWIN v1.42): boil Pt (deg C): 95.03 (Adapted Stein & Brown method) melt Pt (deg C): -67.65 (Mean or load MP) VP(mm Hg,25 deg C): 39.4 (Mean VP the Antoine & grain methods) MP (exp database): -76.9 deg C BP (exp database): 102.2 deg C VP (exp database): 3.54E+01 mm Hg at 25 deg C Water Solubility calculation from log Kow (WSKOW v1.41): Water Solubility in ~ 25 deg C (mg/L): 2.123e+004 log Kow used: 0.91 (expkow database) no-melting pt equation used Water sol (Exper. Database match) = 4.3e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol estimate from Fragments: Wat solar (v1.01 est) = 33457 mg/L Wat solar (Exper. Database match) = 43000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law constant (25 deg C) : Bond an approach : 8.73E-005 atm-m3/mole team Method: 7.92E-005 atm-m3/mole Exper Database: 8.36E-05 atm-m3/mole Henrys LC : 2.103E-004 atm-m3/mole log in Octanol-Air Partition Coefficient (25 deg C) : log Kow used: 0.91 (exp database) log in Kaw used: -2.466 (exp database) log Koa (KOAWIN v1.10 estimate): 3.376 log in Koa (experimental database): 3.190 Probability of quick Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7134 Biowin2 (Non-Linear Model) : 0.7913 professional Survey Biodegradation Results: Biowin3 (Ultimate inspection Model): 2.9863 (weeks ) Biowin4 (Primary survey Model) : 3.7012 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI direct Model) : 0.6733 Biowin6 (MITI Non-Linear Model): 0.8545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic linear Model): 0.3370 all set Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01): framework incompatible with existing estimation method! Sorption to aerosols (25 Dec C): Vapor push (liquid/subcooled): 4.72E+003 Pa (35.4 mm Hg) log in Koa (Exp database): 3.190 Kp (particle/gas partition coef. (m3/ug)): Mackay version : 6.36E-010 Octanol/air (Koa) model: 3.8E-010 portion sorbed come airborne particulates (phi): Junge-Pankow version : 2.3E-008 Mackay design : 5.08E-008 Octanol/air (Koa) model: 3.04E-008 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: as whole OH Rate consistent = 4.7735 E-12 cm3/molecule-sec Half-Life = 2.241 job (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.888 Hrs Ozone Reaction: No Ozone Reaction Estimation fraction sorbed come airborne particulates (phi): 3.69E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant come atmospheric oxidation soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.059 log Koc: 0.849 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : rate constants have the right to NOT be estimated for this structure! Bioaccumulation approximates from log Kow (BCFWIN v2.17): log in BCF indigenous regression-based an approach = 0.500 (BCF = 3.162) log in Kow used: 0.91 (expkow database) Volatilization indigenous Water: Henry LC: 8.36E-005 atm-m3/mole (Henry speculative database) Half-Life from design River: 7.447 hours Half-Life from design Lake : 159.1 hours (6.627 days) remove In Wastewater Treatment: full removal: 5.98 percent complete biodegradation: 0.09 percent full sludge adsorption: 1.72 percent total to Air: 4.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: massive Amount Half-Life Emissions (percent) (hr) (kg/hr) air 8.7 55.1 1000 Water 44.3 360 1000 soil 46.9 720 1000 Sediment 0.0873 3.24e+003 0 Persistence Time: 269 hr

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