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N-(4-Acetylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CC(=O)c1ccc(cc1)NS(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])OC
InChI=1S/C15H14N2O6S/c1-10(18)11-3-5-12(6-4-11)16-24(21,22)13-7-8-15(23-2)14(9-13)17(19)20/h3-9,16H,1-2H3
HWCWNRJKSBHSJB-UHFFFAOYSA-N
CSID:2180432, http://www.chemspider.com/Chemical-Structure.2180432.html (accessed 12:26, May 5, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.75 (Adapted Stein & Brown method) Melting Pt (deg C): 212.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-010 (Modified Grain method) Subcooled liquid VP: 2.79E-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): 32.47 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.018E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -11.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4145 Biowin2 (Non-Linear Model) : 0.0642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1748 (months ) Biowin4 (Primary Survey Model) : 3.2888 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1464 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4190 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): 3.72E-006 Pa (2.79E-008 mm Hg) Log Koa (Koawin est ): 13.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.806 Octanol/air (Koa) model: 9.84 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.3928 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.178 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 251.8 Log Koc: 2.401 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 = 0.163 (BCF = 1.454) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 9.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.107E+010 hours (4.612E+008 days) Half-Life from Model Lake : 1.208E+011 hours (5.032E+009 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 2.92e-005 6.36 1000 Water 19 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 0.0995 1.3e+004 0 Persistence Time: 2.1e+003 hr
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