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4-(Ethylsulfonyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CCS(=O)(=O)c1ccc(cc1)C(=O)Nc2nc3c(cc(cc3s2)[N+](=O)[O-])OC
InChI=1S/C17H15N3O6S2/c1-3-28(24,25)12-6-4-10(5-7-12)16(21)19-17-18-15-13(26-2)8-11(20(22)23)9-14(15)27-17/h4-9H,3H2,1-2H3,(H,18,19,21)
RLUIVBGAWAVYOT-UHFFFAOYSA-N
CSID:18436860, http://www.chemspider.com/Chemical-Structure.18436860.html (accessed 08:14, Jun 3, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.29 (Adapted Stein & Brown method) Melting Pt (deg C): 280.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-015 (Modified Grain method) Subcooled liquid VP: 4.77E-012 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): 5.684 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.09E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.985E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -18.604 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5839 Biowin2 (Non-Linear Model) : 0.3671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9859 (months ) Biowin4 (Primary Survey Model) : 3.4139 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3078 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4736 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): 6.36E-010 Pa (4.77E-012 mm Hg) Log Koa (Koawin est ): 21.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.72E+003 Octanol/air (Koa) model: 3.84E+008 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 = 12.7858 E-12 cm3/molecule-sec Half-Life = 0.837 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.039 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 : 1.574E+004 Log Koc: 4.197 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 = 1.291 (BCF = 19.53) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 6.09E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.974E+017 hours (8.224E+015 days) Half-Life from Model Lake : 2.153E+018 hours (8.971E+016 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 1.27e-008 20.1 1000 Water 13.7 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.44e+003 hr
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