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N~2~-[(4-Bromophenyl)sulfonyl]-N~2~-methyl-N-1-naphthylglycinamide
CN(CC(=O)Nc1cccc2c1cccc2)S(=O)(=O)c3ccc(cc3)Br
InChI=1S/C19H17BrN2O3S/c1-22(26(24,25)16-11-9-15(20)10-12-16)13-19(23)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-12H,13H2,1H3,(H,21,23)
FADQFHNOIWWCJP-UHFFFAOYSA-N
CSID:1115581, http://www.chemspider.com/Chemical-Structure.1115581.html (accessed 04:43, May 29, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.78 (Adapted Stein & Brown method) Melting Pt (deg C): 257.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-013 (Modified Grain method) Subcooled liquid VP: 8.95E-011 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): 2.461 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.954E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -11.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6411 Biowin2 (Non-Linear Model) : 0.1061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0514 (months ) Biowin4 (Primary Survey Model) : 3.2745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1434 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8351 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): 1.19E-008 Pa (8.95E-011 mm Hg) Log Koa (Koawin est ): 14.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 251 Octanol/air (Koa) model: 109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.5897 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.882 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.753E+005 Log Koc: 5.244 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 = 1.903 (BCF = 79.99) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.233E+009 hours (3.847E+008 days) Half-Life from Model Lake : 1.007E+011 hours (4.197E+009 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.00903 1.76 1000 Water 10.4 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.66 1.3e+004 0 Persistence Time: 2.47e+003 hr
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