N-(3-Acetyl-2-methyl-1-benzofuran-5-yl)-3-nitrobenzenesulfonamide
Cc1c(c2cc(ccc2o1)NS(=O)(=O)c3cccc(c3)[N+](=O)[O-])C(=O)C
InChI=1S/C17H14N2O6S/c1-10(20)17-11(2)25-16-7-6-12(8-15(16)17)18-26(23,24)14-5-3-4-13(9-14)19(21)22/h3-9,18H,1-2H3
SQLZNFSDWRPIEJ-UHFFFAOYSA-N
CSID:2112571, http://www.chemspider.com/Chemical-Structure.2112571.html (accessed 08:29, Nov 30, 2023)
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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.44 (Adapted Stein & Brown method) Melting Pt (deg C): 230.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-011 (Modified Grain method) Subcooled liquid VP: 2.88E-009 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): 3.17 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9927 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.766E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -11.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3258 Biowin2 (Non-Linear Model) : 0.0091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1049 (months ) Biowin4 (Primary Survey Model) : 3.1085 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3721 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8892 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): 3.84E-007 Pa (2.88E-009 mm Hg) Log Koa (Koawin est ): 14.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.81 Octanol/air (Koa) model: 55.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2901 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.107E+004 Log Koc: 4.324 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 = 0.942 (BCF = 8.75) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 1.8E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.293E+009 hours (2.622E+008 days) Half-Life from Model Lake : 6.866E+010 hours (2.861E+009 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.000413 1.28 1000 Water 9.92 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.423 1.3e+004 0 Persistence Time: 2.74e+003 hr
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