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7-Bromothieno[3,2-c]pyridin-4(5H)-one
c1csc2c1c(=O)[nH]cc2Br
InChI=1S/C7H4BrNOS/c8-5-3-9-7(10)4-1-2-11-6(4)5/h1-3H,(H,9,10)
IFGFCNNLXIUQIV-UHFFFAOYSA-N
CSID:252764, http://www.chemspider.com/Chemical-Structure.252764.html (accessed 08:26, Jun 18, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.76 (Adapted Stein & Brown method) Melting Pt (deg C): 153.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-006 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 1215 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5989.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.937E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -8.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8020 Biowin2 (Non-Linear Model) : 0.1181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6655 (weeks-months) Biowin4 (Primary Survey Model) : 3.7566 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2737 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3629 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): 0.00427 Pa (3.2E-005 mm Hg) Log Koa (Koawin est ): 9.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000703 Octanol/air (Koa) model: 0.0014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0248 Mackay model : 0.0533 Octanol/air (Koa) model: 0.101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.2240 E-12 cm3/molecule-sec Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.715 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.294000 E-17 cm3/molecule-sec Half-Life = 3.898 Days (at 7E11 mol/cm3) Half-Life = 93.551 Hrs Fraction sorbed to airborne particulates (phi): 0.039 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 129.1 Log Koc: 2.111 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 = 0.561 (BCF = 3.637) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 1.87E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.749E+006 hours (1.979E+005 days) Half-Life from Model Lake : 5.181E+007 hours (2.159E+006 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.0021 8.57 1000 Water 30.2 900 1000 Soil 69.8 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.24e+003 hr
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