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5-Chloro-4-methoxy-N-(2,4,5-trichlorophenyl)-3-thiophenecarboxamide
COc1c(csc1Cl)C(=O)Nc2cc(c(cc2Cl)Cl)Cl
InChI=1S/C12H7Cl4NO2S/c1-19-10-5(4-20-11(10)16)12(18)17-9-3-7(14)6(13)2-8(9)15/h2-4H,1H3,(H,17,18)
SWNYDLDZOJQSRB-UHFFFAOYSA-N
CSID:2097193, http://www.chemspider.com/Chemical-Structure.2097193.html (accessed 19:57, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.64 (Adapted Stein & Brown method) Melting Pt (deg C): 204.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-010 (Modified Grain method) Subcooled liquid VP: 7.52E-008 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): 0.5277 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.781E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -9.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1833 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4404 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9336 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0202 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5287 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): 1E-005 Pa (7.52E-008 mm Hg) Log Koa (Koawin est ): 13.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.299 Octanol/air (Koa) model: 21.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.915 Mackay model : 0.96 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5887 E-12 cm3/molecule-sec Half-Life = 4.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 49.582 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1047 Log Koc: 3.020 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 = 2.854 (BCF = 714.5) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 1.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.558E+007 hours (3.982E+006 days) Half-Life from Model Lake : 1.043E+009 hours (4.344E+007 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.000311 99.2 1000 Water 3.44 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 6.99 3.89e+004 0 Persistence Time: 8.73e+003 hr
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