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4-Methyl-N-(3-{[4-(trifluoromethoxy)phenyl]amino}-2-quinoxalinyl)benzenesulfonamide
Cc1ccc(cc1)S(=O)(=O)Nc2c(nc3ccccc3n2)Nc4ccc(cc4)OC(F)(F)F
InChI=1S/C22H17F3N4O3S/c1-14-6-12-17(13-7-14)33(30,31)29-21-20(27-18-4-2-3-5-19(18)28-21)26-15-8-10-16(11-9-15)32-22(23,24)25/h2-13H,1H3,(H,26,27)(H,28,29)
ASQNMANSVNTOLO-UHFFFAOYSA-N
CSID:1505789, http://www.chemspider.com/Chemical-Structure.1505789.html (accessed 11:19, Jul 7, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.23 (Adapted Stein & Brown method) Melting Pt (deg C): 254.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-013 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 0.03397 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042207 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-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.196E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -13.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0459 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3698 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7890 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4696 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7807 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): 1.88E-008 Pa (1.41E-010 mm Hg) Log Koa (Koawin est ): 18.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 160 Octanol/air (Koa) model: 8.61E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.8662 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.521 Min 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 : 4.234E+005 Log Koc: 5.627 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 = 3.346 (BCF = 2216) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.24E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.028E+012 hours (4.285E+010 days) Half-Life from Model Lake : 1.122E+013 hours (4.675E+011 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 1.8e-005 0.984 1000 Water 2.45 4.32e+003 1000 Soil 77.1 8.64e+003 1000 Sediment 20.4 3.89e+004 0 Persistence Time: 1.02e+004 hr
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