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N-(2-{[5-Nitro-3-(trifluoromethyl)-2-pyridinyl]sulfanyl}phenyl)benzamide
c1ccc(cc1)C(=O)Nc2ccccc2Sc3c(cc(cn3)[N+](=O)[O-])C(F)(F)F
InChI=1S/C19H12F3N3O3S/c20-19(21,22)14-10-13(25(27)28)11-23-18(14)29-16-9-5-4-8-15(16)24-17(26)12-6-2-1-3-7-12/h1-11H,(H,24,26)
LMOPSARPJQLGHE-UHFFFAOYSA-N
CSID:2028415, http://www.chemspider.com/Chemical-Structure.2028415.html (accessed 23:55, Jun 15, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.43 (Adapted Stein & Brown method) Melting Pt (deg C): 240.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-012 (Modified Grain method) Subcooled liquid VP: 7.85E-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): 0.3445 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21932 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.814E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -12.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0939 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3435 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0515 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4874 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1363 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): 1.05E-007 Pa (7.85E-010 mm Hg) Log Koa (Koawin est ): 16.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.7 Octanol/air (Koa) model: 5.19E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.4062 E-12 cm3/molecule-sec Half-Life = 1.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.125E+005 Log Koc: 5.327 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 = 2.400 (BCF = 251.3) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.669E+010 hours (4.029E+009 days) Half-Life from Model Lake : 1.055E+012 hours (4.395E+010 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 3.78e-005 27.3 1000 Water 4.02 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.87 3.89e+004 0 Persistence Time: 8.14e+003 hr
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