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Methyl 2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-N-(5-methyl-2-pyridinyl)alaninate
CCOC(=O)NC(C(=O)OC)(C(F)(F)F)Nc1ccc(cn1)C
InChI=1S/C13H16F3N3O4/c1-4-23-11(21)19-12(10(20)22-3,13(14,15)16)18-9-6-5-8(2)7-17-9/h5-7H,4H2,1-3H3,(H,17,18)(H,19,21)
SVLPBJICOCJICR-UHFFFAOYSA-N
CSID:542043, http://www.chemspider.com/Chemical-Structure.542043.html (accessed 15:06, Apr 26, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.87 (Adapted Stein & Brown method) Melting Pt (deg C): 104.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-005 (Modified Grain method) Subcooled liquid VP: 0.000184 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): 32.13 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.202E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -10.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1964 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4027 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1631 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0598 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2457 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): 0.0245 Pa (0.000184 mm Hg) Log Koa (Koawin est ): 12.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000122 Octanol/air (Koa) model: 2.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0044 Mackay model : 0.00969 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9270 E-12 cm3/molecule-sec Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00704 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 853.6 Log Koc: 2.931 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.191E-003 L/mol-sec Kb Half-Life at pH 8: 3.548 years Kb Half-Life at pH 7: 35.477 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.440 (BCF = 27.56) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 1.49E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.195E+008 hours (2.998E+007 days) Half-Life from Model Lake : 7.849E+009 hours (3.271E+008 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 3.54e-006 17.2 1000 Water 8.64 4.32e+003 1000 Soil 91.2 8.64e+003 1000 Sediment 0.142 3.89e+004 0 Persistence Time: 5.76e+003 hr
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