Ethyl N-benzyl-beta-alaninate
CCOC(=O)CCNCc1ccccc1
InChI=1S/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
HCTJHQFFNDLDPF-UHFFFAOYSA-N
CSID:81428, http://www.chemspider.com/Chemical-Structure.81428.html (accessed 16:16, Dec 10, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.31 (Adapted Stein & Brown method) Melting Pt (deg C): 66.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000864 (Modified Grain method) Subcooled liquid VP: 0.00213 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): 7146 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3877.9 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 : 5.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.297E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -6.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1050 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9278 (weeks ) Biowin4 (Primary Survey Model) : 3.8258 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6066 Biowin6 (MITI Non-Linear Model): 0.6195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9173 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.284 Pa (0.00213 mm Hg) Log Koa (Koawin est ): 8.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E-005 Octanol/air (Koa) model: 0.000122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000381 Mackay model : 0.000844 Octanol/air (Koa) model: 0.0097 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.2331 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.438 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000613 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 914.9 Log Koc: 2.961 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.821E-002 L/mol-sec Kb Half-Life at pH 8: 137.810 days Kb Half-Life at pH 7: 3.773 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.885 (BCF = 7.668) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 5.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.497E+005 hours (6238 days) Half-Life from Model Lake : 1.633E+006 hours (6.806E+004 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 0.0797 2.88 1000 Water 24.4 360 1000 Soil 75.4 720 1000 Sediment 0.092 3.24e+003 0 Persistence Time: 610 hr
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