Try beta.chemspider
3-(4-Methoxy-3,5-dimethylbenzyl)piperidine
Cc1cc(cc(c1OC)C)CC2CCCNC2
InChI=1S/C15H23NO/c1-11-7-14(8-12(2)15(11)17-3)9-13-5-4-6-16-10-13/h7-8,13,16H,4-6,9-10H2,1-3H3
ZESQHEWDOKFKRT-UHFFFAOYSA-N
CSID:16497961, http://www.chemspider.com/Chemical-Structure.16497961.html (accessed 11:06, May 11, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.25 (Adapted Stein & Brown method) Melting Pt (deg C): 108.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-005 (Modified Grain method) Subcooled liquid VP: 0.00025 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): 43.59 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-007 atm-m3/mole Group Method: 1.41E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.642E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -5.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0862 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4253 (weeks-months) Biowin4 (Primary Survey Model) : 3.4259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3818 Biowin6 (MITI Non-Linear Model): 0.1670 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3850 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): 0.0333 Pa (0.00025 mm Hg) Log Koa (Koawin est ): 9.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E-005 Octanol/air (Koa) model: 0.00141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00324 Mackay model : 0.00715 Octanol/air (Koa) model: 0.101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.6174 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00519 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.24E+004 Log Koc: 4.093 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 = 2.757 (BCF = 571.1) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 1.41E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6345 hours (264.4 days) Half-Life from Model Lake : 6.934E+004 hours (2889 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 0.0765 2.11 1000 Water 14.9 900 1000 Soil 74.1 1.8e+003 1000 Sediment 10.9 8.1e+003 0 Persistence Time: 1.22e+003 hr
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