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- Double-bond stereo
(2E)-4-Bromo-2-[hydroxy(methoxy)methylene]-3(2H)-thiophenone
CO/C(=C/1\C(=O)C(=CS1)Br)/O
InChI=1S/C6H5BrO3S/c1-10-6(9)5-4(8)3(7)2-11-5/h2,9H,1H3/b6-5+
YCTROWLDGFWISA-AATRIKPKSA-N
CSID:4647505, http://www.chemspider.com/Chemical-Structure.4647505.html (accessed 23:56, Jul 6, 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) = -0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.66 (Adapted Stein & Brown method) Melting Pt (deg C): 115.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56E-007 (Modified Grain method) Subcooled liquid VP: 7.42E-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): 1.365e+005 log Kow used: -0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.185E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.81 (KowWin est) Log Kaw used: -9.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4067 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8330 (weeks ) Biowin4 (Primary Survey Model) : 3.6386 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3906 Biowin6 (MITI Non-Linear Model): 0.0433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5257 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): 0.000989 Pa (7.42E-006 mm Hg) Log Koa (Koawin est ): 9.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00303 Octanol/air (Koa) model: 0.000316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0987 Mackay model : 0.195 Octanol/air (Koa) model: 0.0247 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.6275 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.117 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.899500 E-17 cm3/molecule-sec Half-Life = 1.274 Days (at 7E11 mol/cm3) Half-Life = 30.577 Hrs Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.81 (estimated) Volatilization from Water: Henry LC: 2.94E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.066E+008 hours (1.278E+007 days) Half-Life from Model Lake : 3.345E+009 hours (1.394E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.76e-005 3.72 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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