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- Double-bond stereo
(2E)-1-(4-Hydroxyphenyl)-3-(4-quinolinyl)-2-propen-1-one
c1ccc2c(c1)c(ccn2)/C=C/C(=O)c3ccc(cc3)O
InChI=1S/C18H13NO2/c20-15-8-5-14(6-9-15)18(21)10-7-13-11-12-19-17-4-2-1-3-16(13)17/h1-12,20H/b10-7+
DMWBPGOSCSNPQG-JXMROGBWSA-N
CSID:12500415, http://www.chemspider.com/Chemical-Structure.12500415.html (accessed 18:25, May 16, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.87 (Adapted Stein & Brown method) Melting Pt (deg C): 185.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-009 (Modified Grain method) Subcooled liquid VP: 1.27E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 93.41 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.047E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -12.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7391 Biowin2 (Non-Linear Model) : 0.3905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6247 (weeks-months) Biowin4 (Primary Survey Model) : 3.4680 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1696 Biowin6 (MITI Non-Linear Model): 0.0551 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5764 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): 1.69E-005 Pa (1.27E-007 mm Hg) Log Koa (Koawin est ): 16.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.177 Octanol/air (Koa) model: 4.17E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.865 Mackay model : 0.934 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.1667 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 63.8267 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.098 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.011 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.592E+004 Log Koc: 4.819 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 = 1.022 (BCF = 10.51) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 3.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.154E+011 hours (1.314E+010 days) Half-Life from Model Lake : 3.441E+012 hours (1.434E+011 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.24e-007 3.62 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.578 8.1e+003 0 Persistence Time: 1.82e+003 hr
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