Try beta.chemspider
(2,4,6-Trimethyl-3-cyclohexen-1-yl)methyl 1-piperidinylacetate
CC1CC(=CC(C1COC(=O)CN2CCCCC2)C)C
InChI=1S/C17H29NO2/c1-13-9-14(2)16(15(3)10-13)12-20-17(19)11-18-7-5-4-6-8-18/h9,14-16H,4-8,10-12H2,1-3H3
UUJZAPVGHSXVSM-UHFFFAOYSA-N
CSID:2131188, http://www.chemspider.com/Chemical-Structure.2131188.html (accessed 20:29, Apr 26, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.84 (Adapted Stein & Brown method) Melting Pt (deg C): 108.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-005 (Modified Grain method) Subcooled liquid VP: 0.000157 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): 11.44 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.713E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -3.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5834 Biowin2 (Non-Linear Model) : 0.7104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4671 (weeks-months) Biowin4 (Primary Survey Model) : 3.3856 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4017 Biowin6 (MITI Non-Linear Model): 0.1237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9289 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): 0.0209 Pa (0.000157 mm Hg) Log Koa (Koawin est ): 8.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000143 Octanol/air (Koa) model: 4.24E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00515 Mackay model : 0.0113 Octanol/air (Koa) model: 0.00338 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.5887 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.058E+004 Log Koc: 4.024 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.130E-001 L/mol-sec Kb Half-Life at pH 8: 25.632 days Kb Half-Life at pH 7: 256.320 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.049 (BCF = 1118) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 1.05E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 94.92 hours (3.955 days) Half-Life from Model Lake : 1176 hours (48.98 days) Removal In Wastewater Treatment: Total removal: 73.22 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.45 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0165 0.431 1000 Water 12.4 900 1000 Soil 66.1 1.8e+003 1000 Sediment 21.4 8.1e+003 0 Persistence Time: 1.31e+003 hr
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