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- Double-bond stereo
(2E)-1-(2-Hydroxy-4-methoxyphenyl)-3-(2-thienyl)-2-propen-1-one
COc1ccc(c(c1)O)C(=O)/C=C/c2cccs2
InChI=1S/C14H12O3S/c1-17-10-4-6-12(14(16)9-10)13(15)7-5-11-3-2-8-18-11/h2-9,16H,1H3/b7-5+
OTXKDVFOTKPVAI-FNORWQNLSA-N
CSID:4512024, http://www.chemspider.com/Chemical-Structure.4512024.html (accessed 18:43, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.91 (Adapted Stein & Brown method) Melting Pt (deg C): 153.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-007 (Modified Grain method) Subcooled liquid VP: 2.25E-006 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): 40.17 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1049.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.75E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.294E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -7.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8782 Biowin2 (Non-Linear Model) : 0.8825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5997 (weeks-months) Biowin4 (Primary Survey Model) : 3.5668 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3770 Biowin6 (MITI Non-Linear Model): 0.1755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0963 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): 0.0003 Pa (2.25E-006 mm Hg) Log Koa (Koawin est ): 11.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.01 Octanol/air (Koa) model: 0.0446 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.265 Mackay model : 0.444 Octanol/air (Koa) model: 0.781 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.7096 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 223.3696 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.575 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): 0.355 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2291 Log Koc: 3.360 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 = 1.429 (BCF = 26.83) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 9.75E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.688E+005 hours (4.037E+004 days) Half-Life from Model Lake : 1.057E+007 hours (4.404E+005 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.00841 1.11 1000 Water 12.2 900 1000 Soil 85.7 1.8e+003 1000 Sediment 2.07 8.1e+003 0 Persistence Time: 1.66e+003 hr
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