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- Double-bond stereo
(2E)-N-{4-[(4-Methyl-1-piperidinyl)sulfonyl]phenyl}-3-(2-thienyl)acrylamide
O=C(\C=C\c1sccc1)Nc2ccc(cc2)S(=O)(=O)N3CCC(C)CC3
InChI=1S/C19H22N2O3S2/c1-15-10-12-21(13-11-15)26(23,24)18-7-4-16(5-8-18)20-19(22)9-6-17-3-2-14-25-17/h2-9,14-15H,10-13H2,1H3,(H,20,22)/b9-6+
XORAHXAINRTNSF-RMKNXTFCSA-N
CSID:4835112, http://www.chemspider.com/Chemical-Structure.4835112.html (accessed 22:23, May 2, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.54 (Adapted Stein & Brown method) Melting Pt (deg C): 250.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-013 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 0.5698 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.052E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -11.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7718 Biowin2 (Non-Linear Model) : 0.5386 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2820 (weeks-months) Biowin4 (Primary Survey Model) : 3.4897 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1614 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0670 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): 2.97E-008 Pa (2.23E-010 mm Hg) Log Koa (Koawin est ): 16.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 101 Octanol/air (Koa) model: 4.04E+003 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 = 65.1163 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.7763 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.971 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.894 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 : 3.201E+004 Log Koc: 4.505 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 = 2.716 (BCF = 520.3) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 4.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.822E+010 hours (1.176E+009 days) Half-Life from Model Lake : 3.079E+011 hours (1.283E+010 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.00188 3.43 1000 Water 10.2 900 1000 Soil 83.1 1.8e+003 1000 Sediment 6.69 8.1e+003 0 Persistence Time: 1.95e+003 hr
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