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N-[3-Cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methoxybenzamide
CCC(C)(C)C1CCc2c(sc(c2C#N)NC(=O)c3ccc(cc3)OC)C1
InChI=1S/C22H26N2O2S/c1-5-22(2,3)15-8-11-17-18(13-23)21(27-19(17)12-15)24-20(25)14-6-9-16(26-4)10-7-14/h6-7,9-10,15H,5,8,11-12H2,1-4H3,(H,24,25)
XZHOBWJEHFZRTJ-UHFFFAOYSA-N
CSID:3238938, http://www.chemspider.com/Chemical-Structure.3238938.html (accessed 15:32, May 21, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.96 (Adapted Stein & Brown method) Melting Pt (deg C): 239.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.67E-012 (Modified Grain method) Subcooled liquid VP: 9.64E-010 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): 0.08638 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.721E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -8.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0306 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9470 (months ) Biowin4 (Primary Survey Model) : 3.3598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1908 Biowin6 (MITI Non-Linear Model): 0.0162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8826 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): 1.29E-007 Pa (9.64E-010 mm Hg) Log Koa (Koawin est ): 13.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.3 Octanol/air (Koa) model: 4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.0799 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.923 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.402500 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.715 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.076E+004 Log Koc: 4.610 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 = 3.260 (BCF = 1821) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 2.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.532E+006 hours (2.305E+005 days) Half-Life from Model Lake : 6.035E+007 hours (2.514E+006 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.0225 1.23 1000 Water 7.75 1.44e+003 1000 Soil 60.2 2.88e+003 1000 Sediment 32 1.3e+004 0 Persistence Time: 2.43e+003 hr
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