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4-Methyl-N-(2-methyl-2-propanyl)-3-nitrobenzenesulfonamide
Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NC(C)(C)C
InChI=1S/C11H16N2O4S/c1-8-5-6-9(7-10(8)13(14)15)18(16,17)12-11(2,3)4/h5-7,12H,1-4H3
QXCQWNCHCAMZQN-UHFFFAOYSA-N
CSID:2114024, http://www.chemspider.com/Chemical-Structure.2114024.html (accessed 17:35, Jul 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.49 (Adapted Stein & Brown method) Melting Pt (deg C): 160.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-007 (Modified Grain method) Subcooled liquid VP: 1.26E-005 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): 46.71 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.943E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -6.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1836 Biowin2 (Non-Linear Model) : 0.0108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1408 (months ) Biowin4 (Primary Survey Model) : 3.1245 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1506 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6090 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): 0.00168 Pa (1.26E-005 mm Hg) Log Koa (Koawin est ): 8.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00179 Octanol/air (Koa) model: 0.000231 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0606 Mackay model : 0.125 Octanol/air (Koa) model: 0.0181 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7739 E-12 cm3/molecule-sec Half-Life = 13.822 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1722 Log Koc: 3.236 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 = 1.274 (BCF = 18.79) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 9.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.024E+005 hours (4265 days) Half-Life from Model Lake : 1.117E+006 hours (4.653E+004 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.0553 332 1000 Water 14.2 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.37e+003 hr
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