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N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}-2-(2-isopropyl-5-methylphenoxy)acetamide
Cc1ccc(c(c1)OCC(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)c4ccco4)C(C)C
InChI=1S/C27H31N3O4/c1-19(2)23-11-6-20(3)17-25(23)34-18-26(31)28-21-7-9-22(10-8-21)29-12-14-30(15-13-29)27(32)24-5-4-16-33-24/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,28,31)
LFSGYUFGRUIFLV-UHFFFAOYSA-N
CSID:1165967, http://www.chemspider.com/Chemical-Structure.1165967.html (accessed 15:18, Jun 16, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.33 (Adapted Stein & Brown method) Melting Pt (deg C): 278.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-014 (Modified Grain method) Subcooled liquid VP: 6.45E-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): 0.2174 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.877E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -13.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9841 Biowin2 (Non-Linear Model) : 0.9533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6081 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2447 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0543 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2172 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): 8.6E-010 Pa (6.45E-012 mm Hg) Log Koa (Koawin est ): 17.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49E+003 Octanol/air (Koa) model: 1.78E+005 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 = 233.6123 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.549 Hrs 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 : 2.608E+005 Log Koc: 5.416 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 = 2.693 (BCF = 492.7) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 8.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.452E+012 hours (6.052E+010 days) Half-Life from Model Lake : 1.585E+013 hours (6.602E+011 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.000368 1.1 1000 Water 3.74 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 4.57 3.89e+004 0 Persistence Time: 8.26e+003 hr
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