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4-Fluoro-N-[4-(1H-pyrrol-1-yl)phenyl]benzenesulfonamide
c1ccn(c1)c2ccc(cc2)NS(=O)(=O)c3ccc(cc3)F
InChI=1S/C16H13FN2O2S/c17-13-3-9-16(10-4-13)22(20,21)18-14-5-7-15(8-6-14)19-11-1-2-12-19/h1-12,18H
LANCQLMYCLGXFY-UHFFFAOYSA-N
CSID:2048826, http://www.chemspider.com/Chemical-Structure.2048826.html (accessed 19:22, May 21, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.77 (Adapted Stein & Brown method) Melting Pt (deg C): 191.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.2E-009 (Modified Grain method) Subcooled liquid VP: 3.96E-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): 10.45 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.868E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -10.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2131 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0931 (months ) Biowin4 (Primary Survey Model) : 3.4048 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1130 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3091 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): 5.28E-005 Pa (3.96E-007 mm Hg) Log Koa (Koawin est ): 13.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0568 Octanol/air (Koa) model: 10.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.672 Mackay model : 0.82 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.9969 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.910 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.57E+004 Log Koc: 4.553 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 = 1.981 (BCF = 95.8) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 1.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.273E+008 hours (2.614E+007 days) Half-Life from Model Lake : 6.843E+009 hours (2.851E+008 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 3.09e-005 1.82 1000 Water 9.24 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.756 1.3e+004 0 Persistence Time: 2.82e+003 hr
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