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1-{2-[2-(5-Isopropyl-2-methylphenoxy)ethoxy]ethyl}-4-methylpiperidine
Cc1ccc(cc1OCCOCCN2CCC(CC2)C)C(C)C
InChI=1S/C20H33NO2/c1-16(2)19-6-5-18(4)20(15-19)23-14-13-22-12-11-21-9-7-17(3)8-10-21/h5-6,15-17H,7-14H2,1-4H3
YGEMUYHMWQTURI-UHFFFAOYSA-N
CSID:1696713, http://www.chemspider.com/Chemical-Structure.1696713.html (accessed 12:42, Apr 28, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.78 (Adapted Stein & Brown method) Melting Pt (deg C): 133.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-006 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 2.983 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6178 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.58E-009 atm-m3/mole Group Method: 4.45E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.213E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -6.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2841 Biowin2 (Non-Linear Model) : 0.0224 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0218 (months ) Biowin4 (Primary Survey Model) : 3.0291 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2201 Biowin6 (MITI Non-Linear Model): 0.0574 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6328 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): 0.00259 Pa (1.94E-005 mm Hg) Log Koa (Koawin est ): 11.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00116 Octanol/air (Koa) model: 0.119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0402 Mackay model : 0.0849 Octanol/air (Koa) model: 0.905 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.6724 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.673E+004 Log Koc: 4.223 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 = 3.364 (BCF = 2314) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 4.45E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.352E+005 hours (9799 days) Half-Life from Model Lake : 2.566E+006 hours (1.069E+005 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.00945 1.22 1000 Water 5.81 1.44e+003 1000 Soil 62.1 2.88e+003 1000 Sediment 32.1 1.3e+004 0 Persistence Time: 3.19e+003 hr
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