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N-[4-(Butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CCCCNS(=O)(=O)c1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])OC
InChI=1S/C18H21N3O6S/c1-3-4-11-19-28(25,26)15-8-6-14(7-9-15)20-18(22)13-5-10-17(27-2)16(12-13)21(23)24/h5-10,12,19H,3-4,11H2,1-2H3,(H,20,22)
HOPQPVCNYJYRAS-UHFFFAOYSA-N
CSID:1632505, http://www.chemspider.com/Chemical-Structure.1632505.html (accessed 00:01, May 10, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.13 (Adapted Stein & Brown method) Melting Pt (deg C): 263.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-013 (Modified Grain method) Subcooled liquid VP: 4.52E-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): 0.9176 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.94833 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.544E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -14.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6990 Biowin2 (Non-Linear Model) : 0.8172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3152 (weeks-months) Biowin4 (Primary Survey Model) : 3.7031 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1591 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8348 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): 6.03E-009 Pa (4.52E-011 mm Hg) Log Koa (Koawin est ): 17.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 498 Octanol/air (Koa) model: 2.13E+005 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 = 19.3473 E-12 cm3/molecule-sec Half-Life = 0.553 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.634 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 : 2560 Log Koc: 3.408 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 = 2.084 (BCF = 121.2) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.028E+013 hours (4.282E+011 days) Half-Life from Model Lake : 1.121E+014 hours (4.671E+012 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 3.01e-005 13.3 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.85e+003 hr
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