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6-[Methyl(phenyl)amino]-2-naphthalenesulfonyl chloride
CN(c1ccccc1)c2ccc3cc(ccc3c2)S(=O)(=O)Cl
InChI=1S/C17H14ClNO2S/c1-19(15-5-3-2-4-6-15)16-9-7-14-12-17(22(18,20)21)10-8-13(14)11-16/h2-12H,1H3
AYRDPXRLSSGTRR-UHFFFAOYSA-N
CSID:146709, http://www.chemspider.com/Chemical-Structure.146709.html (accessed 01:46, Apr 27, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.03 (Adapted Stein & Brown method) Melting Pt (deg C): 192.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-009 (Modified Grain method) Subcooled liquid VP: 2.2E-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): 0.06441 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.630E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -6.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5124 Biowin2 (Non-Linear Model) : 0.1065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2331 (months ) Biowin4 (Primary Survey Model) : 3.0859 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2690 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1499 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): 2.93E-005 Pa (2.2E-007 mm Hg) Log Koa (Koawin est ): 12.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.102 Octanol/air (Koa) model: 1.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.787 Mackay model : 0.891 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.0648 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.387E+004 Log Koc: 4.378 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 = 3.891 (BCF = 7788) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 3.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.118E+005 hours (1.299E+004 days) Half-Life from Model Lake : 3.402E+006 hours (1.418E+005 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.0121 1.29 1000 Water 2.99 1.44e+003 1000 Soil 41.2 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 3.99e+003 hr
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