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- Double-bond stereo
2-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]amino}-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
COc1ccc(cc1)/C=C/C(=O)Nc2c(c3c(s2)CCCC3)C(=O)NCc4cccnc4
InChI=1S/C25H25N3O3S/c1-31-19-11-8-17(9-12-19)10-13-22(29)28-25-23(20-6-2-3-7-21(20)32-25)24(30)27-16-18-5-4-14-26-15-18/h4-5,8-15H,2-3,6-7,16H2,1H3,(H,27,30)(H,28,29)/b13-10+
ZKDQUBKHXMXRRH-JLHYYAGUSA-N
CSID:1087522, http://www.chemspider.com/Chemical-Structure.1087522.html (accessed 23:30, Jul 5, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.48 (Adapted Stein & Brown method) Melting Pt (deg C): 304.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-016 (Modified Grain method) Subcooled liquid VP: 2.07E-013 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): 3.108 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.956E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -16.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0415 Biowin2 (Non-Linear Model) : 0.9781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6797 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5342 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2534 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9616 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): 2.76E-011 Pa (2.07E-013 mm Hg) Log Koa (Koawin est ): 21.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+005 Octanol/air (Koa) model: 4.29E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.0227 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 237.6827 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.546 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.540 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.407E+005 Log Koc: 5.381 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 = 2.903 (BCF = 800.1) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 6.7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.849E+015 hours (7.703E+013 days) Half-Life from Model Lake : 2.017E+016 hours (8.403E+014 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 1.03e-005 1.05 1000 Water 3.37 4.32e+003 1000 Soil 88.7 8.64e+003 1000 Sediment 7.89 3.89e+004 0 Persistence Time: 8.82e+003 hr
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