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N-[2-(1H-Pyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
c1ccc(cc1)S(=O)(=O)Nc2cc(ccc2n3cccc3)C(F)(F)F
InChI=1S/C17H13F3N2O2S/c18-17(19,20)13-8-9-16(22-10-4-5-11-22)15(12-13)21-25(23,24)14-6-2-1-3-7-14/h1-12,21H
WMAJSHXGPTZRKA-UHFFFAOYSA-N
CSID:3008976, http://www.chemspider.com/Chemical-Structure.3008976.html (accessed 19:02, Jul 6, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.85 (Adapted Stein & Brown method) Melting Pt (deg C): 193.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-009 (Modified Grain method) Subcooled liquid VP: 2.8E-007 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): 1.169 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049929 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-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.942E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -9.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1808 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8986 (months ) Biowin4 (Primary Survey Model) : 3.0497 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2270 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0909 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): 3.73E-005 Pa (2.8E-007 mm Hg) Log Koa (Koawin est ): 13.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0804 Octanol/air (Koa) model: 8.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.744 Mackay model : 0.865 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.0286 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.116 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.606E+005 Log Koc: 5.206 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 = 2.569 (BCF = 370.3) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 1.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.037E+007 hours (3.766E+006 days) Half-Life from Model Lake : 9.859E+008 hours (4.108E+007 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.000286 2.23 1000 Water 8.18 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 4.38 1.3e+004 0 Persistence Time: 2.98e+003 hr
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