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4-Methyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
Cc1ccc(cc1)S(=O)(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-]
InChI=1S/C14H11N3O4S2/c1-9-2-5-11(6-3-9)23(20,21)16-14-15-12-7-4-10(17(18)19)8-13(12)22-14/h2-8H,1H3,(H,15,16)
MMDQOWJHPOTBNQ-UHFFFAOYSA-N
CSID:666982, http://www.chemspider.com/Chemical-Structure.666982.html (accessed 14:52, May 21, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.88 (Adapted Stein & Brown method) Melting Pt (deg C): 223.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-011 (Modified Grain method) Subcooled liquid VP: 6.79E-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): 4.966 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.684E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -11.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3308 Biowin2 (Non-Linear Model) : 0.0202 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1826 (months ) Biowin4 (Primary Survey Model) : 3.1668 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4159 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4178 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): 9.05E-007 Pa (6.79E-009 mm Hg) Log Koa (Koawin est ): 14.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31 Octanol/air (Koa) model: 126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.6037 E-12 cm3/molecule-sec Half-Life = 1.909 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.905 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.242E+004 Log Koc: 4.860 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 = 1.743 (BCF = 55.37) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 7.04E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.554E+010 hours (6.477E+008 days) Half-Life from Model Lake : 1.696E+011 hours (7.066E+009 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 6.77e-005 45.8 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.378 1.3e+004 0 Persistence Time: 2.74e+003 hr
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