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N-[4-Bromo-1-(4-methylbenzyl)-1H-pyrazol-3-yl]benzenesulfonamide
Cc1ccc(cc1)Cn2cc(c(n2)NS(=O)(=O)c3ccccc3)Br
InChI=1S/C17H16BrN3O2S/c1-13-7-9-14(10-8-13)11-21-12-16(18)17(19-21)20-24(22,23)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,19,20)
UFOGNKJDCCAHQD-UHFFFAOYSA-N
CSID:12600697, http://www.chemspider.com/Chemical-Structure.12600697.html (accessed 08:47, Aug 1, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.74 (Adapted Stein & Brown method) Melting Pt (deg C): 216.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-010 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 0.4987 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.597E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -8.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6265 Biowin2 (Non-Linear Model) : 0.1128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1125 (months ) Biowin4 (Primary Survey Model) : 3.0444 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2619 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2791 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): 2.2E-006 Pa (1.65E-008 mm Hg) Log Koa (Koawin est ): 12.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36 Octanol/air (Koa) model: 1.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.8165 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.864 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.156E+004 Log Koc: 4.063 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 = 2.680 (BCF = 479) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 1.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.753E+006 hours (4.064E+005 days) Half-Life from Model Lake : 1.064E+008 hours (4.433E+006 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.03 5.73 1000 Water 8.82 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 6.74 1.3e+004 0 Persistence Time: 2.65e+003 hr
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