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N-(4-Bromo-2-methylphenyl)-4-methoxybenzenesulfonamide
Cc1cc(ccc1NS(=O)(=O)c2ccc(cc2)OC)Br
InChI=1S/C14H14BrNO3S/c1-10-9-11(15)3-8-14(10)16-20(17,18)13-6-4-12(19-2)5-7-13/h3-9,16H,1-2H3
VKEUKQXRNCGHDI-UHFFFAOYSA-N
CSID:854858, http://www.chemspider.com/Chemical-Structure.854858.html (accessed 04:50, Jul 8, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.50 (Adapted Stein & Brown method) Melting Pt (deg C): 184.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-008 (Modified Grain method) Subcooled liquid VP: 8.45E-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): 1.622 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.260E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -6.606 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6542 Biowin2 (Non-Linear Model) : 0.2886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1430 (months ) Biowin4 (Primary Survey Model) : 3.1889 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1137 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1053 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): 0.000113 Pa (8.45E-007 mm Hg) Log Koa (Koawin est ): 10.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0266 Octanol/air (Koa) model: 0.014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.49 Mackay model : 0.681 Octanol/air (Koa) model: 0.528 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5510 E-12 cm3/molecule-sec Half-Life = 0.520 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.585 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2051 Log Koc: 3.312 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 = 2.496 (BCF = 313.1) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 6.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.824E+005 hours (7598 days) Half-Life from Model Lake : 1.989E+006 hours (8.29E+004 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.0486 12.5 1000 Water 9.07 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 3.91 1.3e+004 0 Persistence Time: 2.64e+003 hr
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