2-Methyl-2-propanyl 4-allyl-4-(hydroxymethyl)-1-piperidinecarboxylate
CC(C)(C)OC(=O)N1CCC(CC1)(CC=C)CO
InChI=1S/C14H25NO3/c1-5-6-14(11-16)7-9-15(10-8-14)12(17)18-13(2,3)4/h5,16H,1,6-11H2,2-4H3
MANSFZGRKKLTRT-UHFFFAOYSA-N
CSID:13676337, http://www.chemspider.com/Chemical-Structure.13676337.html (accessed 23:37, Apr 19, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.14 (Adapted Stein & Brown method) Melting Pt (deg C): 106.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-006 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 31 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 604.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.547E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -8.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4964 Biowin2 (Non-Linear Model) : 0.1260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3239 (weeks-months) Biowin4 (Primary Survey Model) : 3.4955 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4029 Biowin6 (MITI Non-Linear Model): 0.3371 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5870 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): 0.00197 Pa (1.48E-005 mm Hg) Log Koa (Koawin est ): 12.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00152 Octanol/air (Koa) model: 0.337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0521 Mackay model : 0.108 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.8699 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.339 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): 0.0802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 179.2 Log Koc: 2.253 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.872 (BCF = 74.5) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 3.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.399E+007 hours (9.996E+005 days) Half-Life from Model Lake : 2.617E+008 hours (1.09E+007 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.000308 3.88 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.591 8.1e+003 0 Persistence Time: 1.82e+003 hr
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