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N-{3-[(2-Chloro-4-nitrophenyl)amino]propyl}-2-naphthalenesulfonamide
c1ccc2cc(ccc2c1)S(=O)(=O)NCCCNc3ccc(cc3Cl)[N+](=O)[O-]
InChI=1S/C19H18ClN3O4S/c20-18-13-16(23(24)25)7-9-19(18)21-10-3-11-22-28(26,27)17-8-6-14-4-1-2-5-15(14)12-17/h1-2,4-9,12-13,21-22H,3,10-11H2
OKHABPHXOYUDNN-UHFFFAOYSA-N
CSID:2124615, http://www.chemspider.com/Chemical-Structure.2124615.html (accessed 11:05, May 4, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.32 (Adapted Stein & Brown method) Melting Pt (deg C): 248.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-012 (Modified Grain method) Subcooled liquid VP: 3.05E-010 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): 0.1745 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026017 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.609E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -11.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1736 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7601 (months ) Biowin4 (Primary Survey Model) : 2.8598 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6457 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9344 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): 4.07E-008 Pa (3.05E-010 mm Hg) Log Koa (Koawin est ): 16.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 73.8 Octanol/air (Koa) model: 1.53E+004 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 = 28.9557 E-12 cm3/molecule-sec Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.433 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 : 1.488E+005 Log Koc: 5.173 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 = 3.015 (BCF = 1036) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 2.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.527E+010 hours (1.886E+009 days) Half-Life from Model Lake : 4.939E+011 hours (2.058E+010 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.00053 8.87 1000 Water 6.78 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 14.2 1.3e+004 0 Persistence Time: 3.32e+003 hr
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