4-Ethoxy-4-(2-furyl)-3-methyl-1-(2-phenylethyl)piperidine
CCOC1(CCN(CC1C)CCc2ccccc2)c3ccco3
InChI=1S/C20H27NO2/c1-3-23-20(19-10-7-15-22-19)12-14-21(16-17(20)2)13-11-18-8-5-4-6-9-18/h4-10,15,17H,3,11-14,16H2,1-2H3
INLMDDDTZIKNNI-UHFFFAOYSA-N
CSID:2290335, http://www.chemspider.com/Chemical-Structure.2290335.html (accessed 20:54, Dec 6, 2023)
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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.83 (Adapted Stein & Brown method) Melting Pt (deg C): 145.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.72E-007 (Modified Grain method) Subcooled liquid VP: 1.64E-005 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): 15.41 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.71E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.601E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -6.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0445 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9781 (months ) Biowin4 (Primary Survey Model) : 2.8807 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0548 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9251 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): 0.00219 Pa (1.64E-005 mm Hg) Log Koa (Koawin est ): 11.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00137 Octanol/air (Koa) model: 0.0277 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0472 Mackay model : 0.0989 Octanol/air (Koa) model: 0.689 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.9860 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.219E+004 Log Koc: 4.965 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 = 2.754 (BCF = 567.2) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 6.71E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.545E+005 hours (6437 days) Half-Life from Model Lake : 1.685E+006 hours (7.022E+004 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.0156 1.21 1000 Water 9.79 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 9.45 1.3e+004 0 Persistence Time: 2.29e+003 hr
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