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5-Hydroxy-N-(4-isopropylphenyl)-2-methyl-4-[(4-methyl-1-piperazinyl)methyl]-1-benzofuran-3-carboxamide
CC1=C(C2=C(O1)C=CC(=C2CN3CCN(CC3)C)O)C(=O)NC4=CC=C(C=C4)C(C)C
InChI=1S/C25H31N3O3/c1-16(2)18-5-7-19(8-6-18)26-25(30)23-17(3)31-22-10-9-21(29)20(24(22)23)15-28-13-11-27(4)12-14-28/h5-10,16,29H,11-15H2,1-4H3,(H,26,30)
VUDMBYBVTRDPRT-UHFFFAOYSA-N
CSID:5858065, http://www.chemspider.com/Chemical-Structure.5858065.html (accessed 06:25, May 22, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.76 (Adapted Stein & Brown method) Melting Pt (deg C): 263.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-015 (Modified Grain method) Subcooled liquid VP: 3.27E-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): 2.659 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 198.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.669E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -18.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5716 Biowin2 (Non-Linear Model) : 0.0648 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6105 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7716 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4153 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5526 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): 4.36E-010 Pa (3.27E-012 mm Hg) Log Koa (Koawin est ): 22.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88E+003 Octanol/air (Koa) model: 1.83E+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 = 402.1794 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.148 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 : 6.112E+005 Log Koc: 5.786 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 = 2.462 (BCF = 289.9) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 4.22E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.849E+017 hours (1.187E+016 days) Half-Life from Model Lake : 3.107E+018 hours (1.295E+017 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 3.46e-009 0.638 1000 Water 3.94 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.26 3.89e+004 0 Persistence Time: 8.21e+003 hr
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