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1-(1-Naphthyloxy)-3-(1-piperidinyl)-2-propanol
c1ccc2c(c1)cccc2OCC(CN3CCCCC3)O
InChI=1S/C18H23NO2/c20-16(13-19-11-4-1-5-12-19)14-21-18-10-6-8-15-7-2-3-9-17(15)18/h2-3,6-10,16,20H,1,4-5,11-14H2
YIGFKEFULNCVMP-UHFFFAOYSA-N
CSID:173039, http://www.chemspider.com/Chemical-Structure.173039.html (accessed 02:50, May 6, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.08 (Adapted Stein & Brown method) Melting Pt (deg C): 158.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-009 (Modified Grain method) Subcooled liquid VP: 5.81E-008 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): 249.5 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 418.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-012 atm-m3/mole Group Method: 9.30E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.793E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -10.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6971 Biowin2 (Non-Linear Model) : 0.5248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4155 (weeks-months) Biowin4 (Primary Survey Model) : 3.3546 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3390 Biowin6 (MITI Non-Linear Model): 0.1911 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3099 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): 7.75E-006 Pa (5.81E-008 mm Hg) Log Koa (Koawin est ): 13.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.387 Octanol/air (Koa) model: 10.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.7116 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.088 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3795 Log Koc: 3.579 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 = 1.161 (BCF = 14.48) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 9.3E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.064E+009 hours (4.431E+007 days) Half-Life from Model Lake : 1.16E+010 hours (4.834E+008 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.000127 0.803 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.498 8.1e+003 0 Persistence Time: 1.81e+003 hr
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