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N-{1-[5-(3-Chlorophenyl)-2-furyl]-3-(4-methyl-1-piperidinyl)-3-oxo-1-propen-2-yl}benzamide
CC1CCN(CC1)C(=O)C(=Cc2ccc(o2)c3cccc(c3)Cl)NC(=O)c4ccccc4
InChI=1S/C26H25ClN2O3/c1-18-12-14-29(15-13-18)26(31)23(28-25(30)19-6-3-2-4-7-19)17-22-10-11-24(32-22)20-8-5-9-21(27)16-20/h2-11,16-18H,12-15H2,1H3,(H,28,30)
DFRDMSTTZYBKBI-UHFFFAOYSA-N
CSID:2200593, http://www.chemspider.com/Chemical-Structure.2200593.html (accessed 04:11, Jun 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.94 (Adapted Stein & Brown method) Melting Pt (deg C): 277.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-014 (Modified Grain method) Subcooled liquid VP: 6.6E-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): 0.007188 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.711E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -10.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8998 Biowin2 (Non-Linear Model) : 0.8581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9140 (months ) Biowin4 (Primary Survey Model) : 3.4504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1757 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1272 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): 8.8E-010 Pa (6.6E-012 mm Hg) Log Koa (Koawin est ): 16.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.41E+003 Octanol/air (Koa) model: 2.36E+004 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 = 106.9946 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.200 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 2.996E+006 Log Koc: 6.476 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 = 4.100 (BCF = 1.258e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 4.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.872E+009 hours (1.197E+008 days) Half-Life from Model Lake : 3.133E+010 hours (1.305E+009 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.0195 2.03 1000 Water 2.34 1.44e+003 1000 Soil 36.4 2.88e+003 1000 Sediment 61.3 1.3e+004 0 Persistence Time: 4.24e+003 hr
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