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N~2~-(4-Ethoxyphenyl)-N~2~-(methylsulfonyl)-N-[2-(trifluoromethyl)phenyl]alaninamide
CCOc1ccc(cc1)N(C(C)C(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)C
InChI=1S/C19H21F3N2O4S/c1-4-28-15-11-9-14(10-12-15)24(29(3,26)27)13(2)18(25)23-17-8-6-5-7-16(17)19(20,21)22/h5-13H,4H2,1-3H3,(H,23,25)
DSAKOFGTSJXWKA-UHFFFAOYSA-N
CSID:2185830, http://www.chemspider.com/Chemical-Structure.2185830.html (accessed 15:13, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.46 (Adapted Stein & Brown method) Melting Pt (deg C): 230.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-011 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 2.51 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.017E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -8.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3643 Biowin2 (Non-Linear Model) : 0.0212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6227 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2349 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1287 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6958 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): 3.84E-007 Pa (2.88E-009 mm Hg) Log Koa (Koawin est ): 12.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81 Octanol/air (Koa) model: 0.407 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.0410 E-12 cm3/molecule-sec Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.663 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.294E+004 Log Koc: 4.518 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 = 1.912 (BCF = 81.61) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 3.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.356E+007 hours (1.398E+006 days) Half-Life from Model Lake : 3.661E+008 hours (1.525E+007 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.0195 7.32 1000 Water 5.79 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.464 3.89e+004 0 Persistence Time: 6.14e+003 hr
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