Try beta.chemspider
1,4-Pentadien-3-one
C=CC(=O)C=C
InChI=1S/C5H6O/c1-3-5(6)4-2/h3-4H,1-2H2
UCUUFSAXZMGPGH-UHFFFAOYSA-N
CSID:472924, http://www.chemspider.com/Chemical-Structure.472924.html (accessed 16:10, May 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 91.40 (Adapted Stein & Brown method) Melting Pt (deg C): -70.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 61.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.891e+004 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3863.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.287E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -3.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7153 Biowin2 (Non-Linear Model) : 0.8006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9953 (weeks ) Biowin4 (Primary Survey Model) : 3.7071 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6228 Biowin6 (MITI Non-Linear Model): 0.7613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0031 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.84E+003 Pa (58.8 mm Hg) Log Koa (Koawin est ): 4.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E-010 Octanol/air (Koa) model: 2.51E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.38E-008 Mackay model : 3.06E-008 Octanol/air (Koa) model: 2E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4100 E-12 cm3/molecule-sec Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.972 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 2.22E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.395 Log Koc: 0.869 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: 0.76 (estimated) Volatilization from Water: Henry LC: 1.38E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 39.37 hours (1.64 days) Half-Life from Model Lake : 505.4 hours (21.06 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.79 11.8 1000 Water 45.7 360 1000 Soil 52.4 720 1000 Sediment 0.0882 3.24e+003 0 Persistence Time: 326 hr
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