[(4-Fluorophenyl)(isopropyl)amino](oxo)acetic acid
CC(C)N(c1ccc(cc1)F)C(=O)C(=O)O
InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
FFKNXXCOXIZLJD-UHFFFAOYSA-N
CSID:17340100, http://www.chemspider.com/Chemical-Structure.17340100.html (accessed 20:58, Apr 19, 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) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.41 (Adapted Stein & Brown method) Melting Pt (deg C): 133.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-006 (Modified Grain method) Subcooled liquid VP: 7.07E-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): 6709 log Kow used: 0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.124e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.571E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -9.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1132 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6049 (weeks-months) Biowin4 (Primary Survey Model) : 4.1273 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3503 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2517 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): 0.00943 Pa (7.07E-005 mm Hg) Log Koa (Koawin est ): 10.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000318 Octanol/air (Koa) model: 0.00333 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0114 Mackay model : 0.0248 Octanol/air (Koa) model: 0.21 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.9996 E-12 cm3/molecule-sec Half-Life = 0.823 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.874 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.80 (estimated) Volatilization from Water: Henry LC: 1.14E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.707E+007 hours (3.211E+006 days) Half-Life from Model Lake : 8.408E+008 hours (3.503E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000153 19.7 1000 Water 42.6 900 1000 Soil 57.4 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.03e+003 hr
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