Ethyl 3-{3-fluoro-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}propanoate
CCOC(=O)CCc1ccc(c(c1)F)OCC(CNC(C)C)O
InChI=1S/C17H26FNO4/c1-4-22-17(21)8-6-13-5-7-16(15(18)9-13)23-11-14(20)10-19-12(2)3/h5,7,9,12,14,19-20H,4,6,8,10-11H2,1-3H3
AXFBWQJYWRDHOP-UHFFFAOYSA-N
CSID:112561, http://www.chemspider.com/Chemical-Structure.112561.html (accessed 15:06, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.09 (Adapted Stein & Brown method) Melting Pt (deg C): 140.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-008 (Modified Grain method) Subcooled liquid VP: 2.25E-007 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): 433.2 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2922.5 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 : 4.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.521E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -11.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4550 Biowin2 (Non-Linear Model) : 0.0457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2604 (weeks-months) Biowin4 (Primary Survey Model) : 3.7991 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5554 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6215 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): 3E-005 Pa (2.25E-007 mm Hg) Log Koa (Koawin est ): 14.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.1 Octanol/air (Koa) model: 66.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.783 Mackay model : 0.889 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.4906 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.056 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 511.6 Log Koc: 2.709 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 = 0.723 (BCF = 5.282) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 4.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.397E+010 hours (9.987E+008 days) Half-Life from Model Lake : 2.615E+011 hours (1.089E+010 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 1.84e-006 2.11 1000 Water 14.5 900 1000 Soil 85.4 1.8e+003 1000 Sediment 0.171 8.1e+003 0 Persistence Time: 1.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight