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5-Chloro-3,6-dimethyl-N-[2-(5-methyl-2-furyl)-2-(1-piperidinyl)ethyl]-1-benzofuran-2-carboxamide
Cc1ccc(o1)C(CNC(=O)c2c(c3cc(c(cc3o2)C)Cl)C)N4CCCCC4
InChI=1S/C23H27ClN2O3/c1-14-11-21-17(12-18(14)24)16(3)22(29-21)23(27)25-13-19(20-8-7-15(2)28-20)26-9-5-4-6-10-26/h7-8,11-12,19H,4-6,9-10,13H2,1-3H3,(H,25,27)
BLZAUXWBOXADJY-UHFFFAOYSA-N
CSID:20325187, http://www.chemspider.com/Chemical-Structure.20325187.html (accessed 20:48, Jul 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.90 (Adapted Stein & Brown method) Melting Pt (deg C): 240.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-012 (Modified Grain method) Subcooled liquid VP: 8.59E-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): 0.02494 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.888E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -11.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5365 Biowin2 (Non-Linear Model) : 0.0630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5421 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7956 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1788 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2469 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): 1.15E-007 Pa (8.59E-010 mm Hg) Log Koa (Koawin est ): 17.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.2 Octanol/air (Koa) model: 1.65E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.1821 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.004 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.169E+006 Log Koc: 6.336 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 = 3.805 (BCF = 6381) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 2.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.623E+010 hours (1.926E+009 days) Half-Life from Model Lake : 5.043E+011 hours (2.101E+010 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 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 4.62e-005 0.9 1000 Water 1.39 4.32e+003 1000 Soil 63.1 8.64e+003 1000 Sediment 35.5 3.89e+004 0 Persistence Time: 1.24e+004 hr
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