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N-(4-Methylphenyl)-2-{[3-(trifluoromethyl)phenyl]sulfanyl}nicotinamide
Cc1ccc(cc1)NC(=O)c2cccnc2Sc3cccc(c3)C(F)(F)F
InChI=1S/C20H15F3N2OS/c1-13-7-9-15(10-8-13)25-18(26)17-6-3-11-24-19(17)27-16-5-2-4-14(12-16)20(21,22)23/h2-12H,1H3,(H,25,26)
AZWXVDAHSNVFLQ-UHFFFAOYSA-N
CSID:2078499, http://www.chemspider.com/Chemical-Structure.2078499.html (accessed 14:24, Jun 16, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.35 (Adapted Stein & Brown method) Melting Pt (deg C): 220.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-011 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 0.1035 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15066 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.281E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -9.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1525 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4846 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1311 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1663 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5122 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): 1.41E-006 Pa (1.06E-008 mm Hg) Log Koa (Koawin est ): 15.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12 Octanol/air (Koa) model: 361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.4337 E-12 cm3/molecule-sec Half-Life = 0.550 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.924E+005 Log Koc: 5.466 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 = 3.396 (BCF = 2488) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 3.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.316E+008 hours (1.382E+007 days) Half-Life from Model Lake : 3.617E+009 hours (1.507E+008 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 0.000551 13.2 1000 Water 2.32 4.32e+003 1000 Soil 75.3 8.64e+003 1000 Sediment 22.4 3.89e+004 0 Persistence Time: 1.04e+004 hr
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