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5-Amino-N-(3-bromo-4-ethoxyphenyl)-2-methylbenzenesulfonamide
CCOc1ccc(cc1Br)NS(=O)(=O)c2cc(ccc2C)N
InChI=1S/C15H17BrN2O3S/c1-3-21-14-7-6-12(9-13(14)16)18-22(19,20)15-8-11(17)5-4-10(15)2/h4-9,18H,3,17H2,1-2H3
RYDJUQGNBWTTCU-UHFFFAOYSA-N
CSID:4185920, http://www.chemspider.com/Chemical-Structure.4185920.html (accessed 18:24, Aug 2, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.68 (Adapted Stein & Brown method) Melting Pt (deg C): 210.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-010 (Modified Grain method) Subcooled liquid VP: 3.74E-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): 2.491 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.242E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -9.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4066 Biowin2 (Non-Linear Model) : 0.0384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9438 (months ) Biowin4 (Primary Survey Model) : 3.0386 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0891 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2617 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): 4.99E-006 Pa (3.74E-008 mm Hg) Log Koa (Koawin est ): 13.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.602 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.7502 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.223 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6255 Log Koc: 3.796 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 = 2.168 (BCF = 147.2) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 2.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.047E+008 hours (1.686E+007 days) Half-Life from Model Lake : 4.414E+009 hours (1.839E+008 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.000454 4.44 1000 Water 8.87 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.33 1.3e+004 0 Persistence Time: 2.86e+003 hr
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