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- Double-bond stereo
(2E)-1-(2-Furyl)-3-(2-thienyl)-2-propen-1-one
c1cc(oc1)C(=O)/C=C/c2cccs2
InChI=1S/C11H8O2S/c12-10(11-4-1-7-13-11)6-5-9-3-2-8-14-9/h1-8H/b6-5+
HIBLXINPOYYHFI-AATRIKPKSA-N
CSID:4521102, http://www.chemspider.com/Chemical-Structure.4521102.html (accessed 17:24, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.65 (Adapted Stein & Brown method) Melting Pt (deg C): 95.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000183 (Modified Grain method) Subcooled liquid VP: 0.000894 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): 250.7 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 672.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.962E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -5.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6571 Biowin2 (Non-Linear Model) : 0.4147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7253 (weeks-months) Biowin4 (Primary Survey Model) : 3.5308 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2839 Biowin6 (MITI Non-Linear Model): 0.1469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2754 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): 0.119 Pa (0.000894 mm Hg) Log Koa (Koawin est ): 7.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52E-005 Octanol/air (Koa) model: 1.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000908 Mackay model : 0.00201 Octanol/air (Koa) model: 0.00152 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.6191 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.2791 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.956 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.880 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): 0.00146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1055 Log Koc: 3.023 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 = 0.462 (BCF = 2.896) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 1.26E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6642 hours (276.8 days) Half-Life from Model Lake : 7.258E+004 hours (3024 days) Removal In Wastewater Treatment: Total removal: 3.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.143 3.4 1000 Water 21.3 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.02e+003 hr
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