- Double-bond stereo
(3E)-3-Penten-2-one
C/C=C/C(=O)C
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+
LABTWGUMFABVFG-ONEGZZNKSA-N
CSID:553493, http://www.chemspider.com/Chemical-Structure.553493.html (accessed 10:13, Dec 11, 2023)
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) = 0.82 Log Kow (Exper. database match) = 0.52 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 102.44 (Adapted Stein & Brown method) Melting Pt (deg C): -68.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17.3 (Mean VP of Antoine & Grain methods) BP (exp database): 122 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.618e+004 log Kow used: 0.52 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8179.2 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 : 4.10E-005 atm-m3/mole Group Method: 1.34E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.146E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.52 (exp database) Log Kaw used: -2.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7143 Biowin2 (Non-Linear Model) : 0.7960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9908 (weeks ) Biowin4 (Primary Survey Model) : 3.7042 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5928 Biowin6 (MITI Non-Linear Model): 0.7363 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1380 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): 2.15E+003 Pa (16.1 mm Hg) Log Koa (Koawin est ): 3.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E-009 Octanol/air (Koa) model: 4.85E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.05E-008 Mackay model : 1.12E-007 Octanol/air (Koa) model: 3.88E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.9980 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 57.8380 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.219 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-] Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 8.11E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.059 Log Koc: 0.849 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: 0.52 (expkow database) Volatilization from Water: Henry LC: 1.34E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 41.01 hours (1.709 days) Half-Life from Model Lake : 524.3 hours (21.85 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.631 3.62 1000 Water 47.3 360 1000 Soil 52 720 1000 Sediment 0.0893 3.24e+003 0 Persistence Time: 317 hr
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