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- Double-bond stereo
2-Bromo-4-fluoro-N-{[(E)-2-(2-thienyl)vinyl]sulfonyl}benzamide
c1cc(sc1)/C=C/S(=O)(=O)NC(=O)c2ccc(cc2Br)F
InChI=1S/C13H9BrFNO3S2/c14-12-8-9(15)3-4-11(12)13(17)16-21(18,19)7-5-10-2-1-6-20-10/h1-8H,(H,16,17)/b7-5+
QXWJDGMLSMFETH-FNORWQNLSA-N
CSID:13165173, http://www.chemspider.com/Chemical-Structure.13165173.html (accessed 01:58, Apr 28, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.22 (Adapted Stein & Brown method) Melting Pt (deg C): 222.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-011 (Modified Grain method) Subcooled liquid VP: 7.94E-009 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): 2.617 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.201E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -8.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3586 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7938 (months ) Biowin4 (Primary Survey Model) : 3.1447 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2030 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1165 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): 1.06E-006 Pa (7.94E-009 mm Hg) Log Koa (Koawin est ): 12.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83 Octanol/air (Koa) model: 0.638 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.2613 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 79.8613 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.776 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.607 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): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5922 Log Koc: 3.772 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 = 2.121 (BCF = 132.1) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 4.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.69E+007 hours (1.121E+006 days) Half-Life from Model Lake : 2.934E+008 hours (1.223E+007 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.0231 3.13 1000 Water 10.3 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 1.33 1.3e+004 0 Persistence Time: 2.38e+003 hr
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