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N-{3-[(4-Benzyl-1-piperazinyl)(3-pyridinyl)methyl]-4,5-dimethyl-2-thienyl}-2-furamide
Cc1c(sc(c1C(c2cccnc2)N3CCN(CC3)Cc4ccccc4)NC(=O)c5ccco5)C
InChI=1S/C28H30N4O2S/c1-20-21(2)35-28(30-27(33)24-11-7-17-34-24)25(20)26(23-10-6-12-29-18-23)32-15-13-31(14-16-32)19-22-8-4-3-5-9-22/h3-12,17-18,26H,13-16,19H2,1-2H3,(H,30,33)
DOQQOUIZNMDRQW-UHFFFAOYSA-N
CSID:3439984, http://www.chemspider.com/Chemical-Structure.3439984.html (accessed 23:20, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.28 (Adapted Stein & Brown method) Melting Pt (deg C): 287.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-015 (Modified Grain method) Subcooled liquid VP: 2.03E-012 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): 4.259 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.804E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -19.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3984 Biowin2 (Non-Linear Model) : 0.0129 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2181 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6242 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6171 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3653 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): 2.71E-010 Pa (2.03E-012 mm Hg) Log Koa (Koawin est ): 23.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+004 Octanol/air (Koa) model: 9.35E+010 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 = 401.7363 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.170 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 9.819E+006 Log Koc: 6.992 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 = 2.556 (BCF = 359.7) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.09E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.185E+018 hours (4.937E+016 days) Half-Life from Model Lake : 1.293E+019 hours (5.386E+017 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 1.63e-009 0.639 1000 Water 3.83 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.99 3.89e+004 0 Persistence Time: 8.31e+003 hr
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