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- Double-bond stereo
(2E)-3-(4-Bromo-2-thienyl)-1-(3-pyridinyl)-2-propen-1-one
Brc1cc(sc1)\C=C\C(=O)c2cccnc2
InChI=1S/C12H8BrNOS/c13-10-6-11(16-8-10)3-4-12(15)9-2-1-5-14-7-9/h1-8H/b4-3+
AJZHIOUQSDACBQ-ONEGZZNKSA-N
CSID:7146456, http://www.chemspider.com/Chemical-Structure.7146456.html (accessed 10:36, Jul 7, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.56 (Adapted Stein & Brown method) Melting Pt (deg C): 138.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-006 (Modified Grain method) Subcooled liquid VP: 3.62E-005 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): 25.59 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2748.2 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 : 6.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.948E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -8.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3494 Biowin2 (Non-Linear Model) : 0.0071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1764 (months ) Biowin4 (Primary Survey Model) : 3.2289 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1497 Biowin6 (MITI Non-Linear Model): 0.0351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3656 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): 0.00483 Pa (3.62E-005 mm Hg) Log Koa (Koawin est ): 11.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000622 Octanol/air (Koa) model: 0.139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.022 Mackay model : 0.0474 Octanol/air (Koa) model: 0.917 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7175 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 28.3775 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.991 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.523 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] Fraction sorbed to airborne particulates (phi): 0.0347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3153 Log Koc: 3.499 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 = 0.908 (BCF = 8.091) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 6.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.531E+007 hours (6.378E+005 days) Half-Life from Model Lake : 1.67E+008 hours (6.958E+006 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 0.000334 7.23 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.387 1.3e+004 0 Persistence Time: 2.74e+003 hr
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