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2-[Methyl(2-{[2-(methylsulfanyl)phenyl]amino}-2-oxoethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)Nc2ccccc2SC
InChI=1S/C19H20F3N3O2S/c1-25(12-18(27)24-15-9-5-6-10-16(15)28-2)11-17(26)23-14-8-4-3-7-13(14)19(20,21)22/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,27)
WBCWPDSAGBQHIV-UHFFFAOYSA-N
CSID:4146384, http://www.chemspider.com/Chemical-Structure.4146384.html (accessed 08:11, Jun 1, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.69 (Adapted Stein & Brown method) Melting Pt (deg C): 250.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.32E-013 (Modified Grain method) Subcooled liquid VP: 2.35E-010 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): 74 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.087E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -11.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2463 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4138 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1026 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1260 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2451 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): 3.13E-008 Pa (2.35E-010 mm Hg) Log Koa (Koawin est ): 13.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 95.7 Octanol/air (Koa) model: 9.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.4764 E-12 cm3/molecule-sec Half-Life = 0.420 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.038 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.429E+004 Log Koc: 4.871 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 = 0.694 (BCF = 4.94) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 4.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.897E+010 hours (1.207E+009 days) Half-Life from Model Lake : 3.16E+011 hours (1.317E+010 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.00139 10.1 1000 Water 28.8 4.32e+003 1000 Soil 71.1 8.64e+003 1000 Sediment 0.095 3.89e+004 0 Persistence Time: 2.55e+003 hr
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