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Ethyl 3,3,3-trifluoro-2-[(3-methylphenyl)amino]-N-[(4-methylphenyl)sulfonyl]alaninate
CCOC(=O)C(C(F)(F)F)(Nc1cccc(c1)C)NS(=O)(=O)c2ccc(cc2)C
InChI=1S/C19H21F3N2O4S/c1-4-28-17(25)18(19(20,21)22,23-15-7-5-6-14(3)12-15)24-29(26,27)16-10-8-13(2)9-11-16/h5-12,23-24H,4H2,1-3H3
DHZKYQSWQFQBLI-UHFFFAOYSA-N
CSID:2011357, http://www.chemspider.com/Chemical-Structure.2011357.html (accessed 01:17, May 17, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.85 (Adapted Stein & Brown method) Melting Pt (deg C): 205.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-010 (Modified Grain method) Subcooled liquid VP: 7.01E-008 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): 1.292 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.818E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -6.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1120 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3784 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7824 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0641 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1647 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): 9.35E-006 Pa (7.01E-008 mm Hg) Log Koa (Koawin est ): 9.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.321 Octanol/air (Koa) model: 0.0024 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 0.161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.3847 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.122 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.305E+004 Log Koc: 4.519 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.172 (BCF = 148.5) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 1.34E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.065E+004 hours (3777 days) Half-Life from Model Lake : 9.891E+005 hours (4.121E+004 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.0201 2.24 1000 Water 6.56 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 1.35 3.89e+004 0 Persistence Time: 4.66e+003 hr
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