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Ethyl 4-({[(2-fluorobenzyl)amino](oxo)acetyl}amino)benzoate
CCOC(=O)c1ccc(cc1)NC(=O)C(=O)NCc2ccccc2F
InChI=1S/C18H17FN2O4/c1-2-25-18(24)12-7-9-14(10-8-12)21-17(23)16(22)20-11-13-5-3-4-6-15(13)19/h3-10H,2,11H2,1H3,(H,20,22)(H,21,23)
NYOOGPZMKFRMCK-UHFFFAOYSA-N
CSID:2261126, http://www.chemspider.com/Chemical-Structure.2261126.html (accessed 08:09, May 13, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.24 (Adapted Stein & Brown method) Melting Pt (deg C): 238.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-012 (Modified Grain method) Subcooled liquid VP: 1.01E-009 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): 21.94 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.016E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -12.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3681 Biowin2 (Non-Linear Model) : 0.0497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0631 (months ) Biowin4 (Primary Survey Model) : 4.0042 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3620 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9522 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): 1.35E-007 Pa (1.01E-009 mm Hg) Log Koa (Koawin est ): 15.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.3 Octanol/air (Koa) model: 315 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7566 E-12 cm3/molecule-sec Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 249.9 Log Koc: 2.398 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.540 (BCF = 34.71) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.55E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.009E+010 hours (2.921E+009 days) Half-Life from Model Lake : 7.647E+011 hours (3.186E+010 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.000112 9.25 1000 Water 11.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.227 1.3e+004 0 Persistence Time: 2.64e+003 hr
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