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1-{2-[(4-Isobutoxybenzoyl)oxy]ethyl}piperidinium
CC(C)COc1ccc(cc1)C(=O)OCC[NH+]2CCCCC2
InChI=1S/C18H27NO3/c1-15(2)14-22-17-8-6-16(7-9-17)18(20)21-13-12-19-10-4-3-5-11-19/h6-9,15H,3-5,10-14H2,1-2H3/p+1
OHEUTBUXVKXVFO-UHFFFAOYSA-O
CSID:2758278, http://www.chemspider.com/Chemical-Structure.2758278.html (accessed 20:20, Jul 5, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.06 (Adapted Stein & Brown method) Melting Pt (deg C): 128.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-006 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 21.68 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.617 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 : 3.26E-009 atm-m3/mole Group Method: 5.48E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.541E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -6.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7030 Biowin2 (Non-Linear Model) : 0.9414 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3515 (weeks-months) Biowin4 (Primary Survey Model) : 3.4252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4876 Biowin6 (MITI Non-Linear Model): 0.3843 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1177 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): 0.00356 Pa (2.67E-005 mm Hg) Log Koa (Koawin est ): 11.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000843 Octanol/air (Koa) model: 0.0432 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0295 Mackay model : 0.0632 Octanol/air (Koa) model: 0.775 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.2132 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9130 Log Koc: 3.960 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.494E-002 L/mol-sec Kb Half-Life at pH 8: 1.470 years Kb Half-Life at pH 7: 14.703 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.663 (BCF = 459.8) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 5.48E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.867E+005 hours (7780 days) Half-Life from Model Lake : 2.037E+006 hours (8.488E+004 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.0266 2.05 1000 Water 12.1 900 1000 Soil 81.1 1.8e+003 1000 Sediment 6.74 8.1e+003 0 Persistence Time: 1.6e+003 hr
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