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1-[5-(4-Allyl-2-methoxyphenoxy)pentyl]-4-methylpiperidine
CC1CCN(CC1)CCCCCOc2ccc(cc2OC)CC=C
InChI=1S/C21H33NO2/c1-4-8-19-9-10-20(21(17-19)23-3)24-16-7-5-6-13-22-14-11-18(2)12-15-22/h4,9-10,17-18H,1,5-8,11-16H2,2-3H3
MQTHJNMKFYHZQJ-UHFFFAOYSA-N
CSID:2161911, http://www.chemspider.com/Chemical-Structure.2161911.html (accessed 05:14, Apr 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.51 (Adapted Stein & Brown method) Melting Pt (deg C): 147.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-007 (Modified Grain method) Subcooled liquid VP: 7.22E-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): 0.637 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.087602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.801E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -5.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7030 Biowin2 (Non-Linear Model) : 0.7599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0207 (months ) Biowin4 (Primary Survey Model) : 3.1672 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3583 Biowin6 (MITI Non-Linear Model): 0.1285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9812 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): 0.000963 Pa (7.22E-006 mm Hg) Log Koa (Koawin est ): 11.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00312 Octanol/air (Koa) model: 0.0995 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.101 Mackay model : 0.2 Octanol/air (Koa) model: 0.888 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.1199 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.579E+005 Log Koc: 5.198 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 = 3.905 (BCF = 8029) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 5.76E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.851E+004 hours (771.2 days) Half-Life from Model Lake : 2.021E+005 hours (8419 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 0.0145 1.26 1000 Water 3.04 1.44e+003 1000 Soil 38.6 2.88e+003 1000 Sediment 58.4 1.3e+004 0 Persistence Time: 3.82e+003 hr
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