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N-Formyl-4-{[3-(trifluoromethyl)phenyl]amino}-3-pyridinesulfonamide
c1cc(cc(c1)Nc2ccncc2S(=O)(=O)NC=O)C(F)(F)F
InChI=1S/C13H10F3N3O3S/c14-13(15,16)9-2-1-3-10(6-9)19-11-4-5-17-7-12(11)23(21,22)18-8-20/h1-8H,(H,17,19)(H,18,20)
AXRGGQNXQBMABA-UHFFFAOYSA-N
CSID:2306744, http://www.chemspider.com/Chemical-Structure.2306744.html (accessed 20:40, Jun 27, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.31 (Adapted Stein & Brown method) Melting Pt (deg C): 209.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-010 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 1048 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2077.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.077E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -12.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3256 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5740 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9480 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3966 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5313 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): 5.72E-006 Pa (4.29E-008 mm Hg) Log Koa (Koawin est ): 13.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.524 Octanol/air (Koa) model: 12.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.1235 E-12 cm3/molecule-sec Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.564 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2855 Log Koc: 3.456 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 = 0.500 (BCF = 3.162) log Kow used: 0.94 (estimated) Volatilization from Water: Henry LC: 4.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.615E+011 hours (1.09E+010 days) Half-Life from Model Lake : 2.853E+012 hours (1.189E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 9.99e-007 9.13 1000 Water 47.9 4.32e+003 1000 Soil 52 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.67e+003 hr
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