2-Phenylethyl 2-aminobenzoate
c1ccc(cc1)CCOC(=O)c2ccccc2N
InChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2
PXWNBAGCFUDYBE-UHFFFAOYSA-N
CSID:8296, http://www.chemspider.com/Chemical-Structure.8296.html (accessed 05:10, Mar 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.21 (Adapted Stein & Brown method) Melting Pt (deg C): 128.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-006 (Modified Grain method) Subcooled liquid VP: 3.49E-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): 4.073 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-009 atm-m3/mole Group Method: 2.08E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.494E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -7.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7559 Biowin2 (Non-Linear Model) : 0.9842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6184 (weeks-months) Biowin4 (Primary Survey Model) : 3.5566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2480 Biowin6 (MITI Non-Linear Model): 0.1377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0064 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): 0.00465 Pa (3.49E-005 mm Hg) Log Koa (Koawin est ): 11.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000645 Octanol/air (Koa) model: 0.132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0228 Mackay model : 0.049 Octanol/air (Koa) model: 0.914 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.6305 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1589 Log Koc: 3.201 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.656E-002 L/mol-sec Kb Half-Life at pH 8: 172.299 days Kb Half-Life at pH 7: 4.717 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.737 (BCF = 545.8) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 2.08E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.372E+006 hours (1.822E+005 days) Half-Life from Model Lake : 4.77E+007 hours (1.987E+006 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.00146 6.02 1000 Water 10.1 900 1000 Soil 82.9 1.8e+003 1000 Sediment 6.94 8.1e+003 0 Persistence Time: 1.97e+003 hr
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