3-(2-Methyl-1-piperidinyl)propyl benzoate
CC1CCCCN1CCCOC(=O)c2ccccc2
InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3
YQKAVWCGQQXBGW-UHFFFAOYSA-N
CSID:10326, http://www.chemspider.com/Chemical-Structure.10326.html (accessed 16:32, Oct 4, 2023)
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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.43 (Adapted Stein & Brown method) Melting Pt (deg C): 107.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-005 (Modified Grain method) Subcooled liquid VP: 0.000152 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): 119.6 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 212.77 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 : 4.15E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.729E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -5.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7201 Biowin2 (Non-Linear Model) : 0.9504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5290 (weeks-months) Biowin4 (Primary Survey Model) : 3.4165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4746 Biowin6 (MITI Non-Linear Model): 0.3345 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7681 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): 0.0203 Pa (0.000152 mm Hg) Log Koa (Koawin est ): 9.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000148 Octanol/air (Koa) model: 0.000912 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00532 Mackay model : 0.0117 Octanol/air (Koa) model: 0.068 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.8476 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.089 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7437 Log Koc: 3.871 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.222 (BCF = 166.8) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 4.15E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.281E+004 hours (950.4 days) Half-Life from Model Lake : 2.49E+005 hours (1.037E+004 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.0715 2.18 1000 Water 16 900 1000 Soil 81.6 1.8e+003 1000 Sediment 2.36 8.1e+003 0 Persistence Time: 1.2e+003 hr
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