Try beta.chemspider
1,5-Bis(2-methyl-2-propanyl)-3-phenyl-3-piperidinyl acetate
CC(=O)OC1(CC(CN(C1)C(C)(C)C)C(C)(C)C)c2ccccc2
InChI=1S/C21H33NO2/c1-16(23)24-21(17-11-9-8-10-12-17)13-18(19(2,3)4)14-22(15-21)20(5,6)7/h8-12,18H,13-15H2,1-7H3
XENZICQEFWMILM-UHFFFAOYSA-N
CSID:541482, http://www.chemspider.com/Chemical-Structure.541482.html (accessed 08:12, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.78 (Adapted Stein & Brown method) Melting Pt (deg C): 134.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-006 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 2.791 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8772 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 : 5.26E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.688E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -5.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1349 Biowin2 (Non-Linear Model) : 0.0387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7377 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8550 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3033 Biowin6 (MITI Non-Linear Model): 0.0510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2062 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): 0.00504 Pa (3.78E-005 mm Hg) Log Koa (Koawin est ): 10.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000595 Octanol/air (Koa) model: 0.0194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.021 Mackay model : 0.0455 Octanol/air (Koa) model: 0.608 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.7328 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.313 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.734E+004 Log Koc: 4.758 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.008E-002 L/mol-sec Kb Half-Life at pH 8: 133.531 days Kb Half-Life at pH 7: 3.656 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.326 (BCF = 2119) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 5.26E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.027E+004 hours (844.5 days) Half-Life from Model Lake : 2.213E+005 hours (9219 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.0152 2.63 1000 Water 3.42 4.32e+003 1000 Soil 69.2 8.64e+003 1000 Sediment 27.3 3.89e+004 0 Persistence Time: 6.79e+003 hr
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