Ethyl 3-(4-amino-2-fluorophenyl)propanoate
CCOC(=O)CCc1ccc(cc1F)N
InChI=1S/C11H14FNO2/c1-2-15-11(14)6-4-8-3-5-9(13)7-10(8)12/h3,5,7H,2,4,6,13H2,1H3
BAYWUAWGVDHBDA-UHFFFAOYSA-N
CSID:16189136, http://www.chemspider.com/Chemical-Structure.16189136.html (accessed 09:36, Mar 28, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.57 (Adapted Stein & Brown method) Melting Pt (deg C): 82.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000384 (Modified Grain method) Subcooled liquid VP: 0.00138 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): 379.4 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1017.9 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 : 1.03E-008 atm-m3/mole Group Method: 5.35E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.813E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -6.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1679 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2558 (weeks-months) Biowin4 (Primary Survey Model) : 3.6085 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3553 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2944 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): 0.184 Pa (0.00138 mm Hg) Log Koa (Koawin est ): 8.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E-005 Octanol/air (Koa) model: 0.000131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000589 Mackay model : 0.0013 Octanol/air (Koa) model: 0.0103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.4448 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.767 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 213.2 Log Koc: 2.329 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.043E-002 L/mol-sec Kb Half-Life at pH 8: 99.743 days Kb Half-Life at pH 7: 2.731 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.107 (BCF = 12.79) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 5.35E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.591E+005 hours (6627 days) Half-Life from Model Lake : 1.735E+006 hours (7.23E+004 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 0.0291 1.53 1000 Water 20.3 900 1000 Soil 79.5 1.8e+003 1000 Sediment 0.128 8.1e+003 0 Persistence Time: 1.25e+003 hr
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