Ethyl 5-methoxy-2-[(4-methyl-1-piperidinyl)methyl]-1-benzofuran-3-carboxylate
CCOC(=O)c1c2cc(ccc2oc1CN3CCC(CC3)C)OC
InChI=1S/C19H25NO4/c1-4-23-19(21)18-15-11-14(22-3)5-6-16(15)24-17(18)12-20-9-7-13(2)8-10-20/h5-6,11,13H,4,7-10,12H2,1-3H3
GFUXOVBMILUFAI-UHFFFAOYSA-N
CSID:544959, http://www.chemspider.com/Chemical-Structure.544959.html (accessed 02:22, Mar 29, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.83 (Adapted Stein & Brown method) Melting Pt (deg C): 166.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-008 (Modified Grain method) Subcooled liquid VP: 2.44E-006 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): 12.24 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.039E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -8.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6906 Biowin2 (Non-Linear Model) : 0.9174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2941 (weeks-months) Biowin4 (Primary Survey Model) : 3.3877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2913 Biowin6 (MITI Non-Linear Model): 0.0709 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8359 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): 0.000325 Pa (2.44E-006 mm Hg) Log Koa (Koawin est ): 12.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00922 Octanol/air (Koa) model: 0.912 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.25 Mackay model : 0.425 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.6552 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.809 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.993E+004 Log Koc: 4.476 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.748 (BCF = 559.6) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 1.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.356E+006 hours (2.232E+005 days) Half-Life from Model Lake : 5.843E+007 hours (2.435E+006 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 0.00189 1.62 1000 Water 10.2 900 1000 Soil 82.5 1.8e+003 1000 Sediment 7.32 8.1e+003 0 Persistence Time: 1.94e+003 hr
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