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3,5-Dichloro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
COc1cc(cc2c1nc(s2)NC(=O)c3cc(cc(c3)Cl)Cl)[N+](=O)[O-]
InChI=1S/C15H9Cl2N3O4S/c1-24-11-5-10(20(22)23)6-12-13(11)18-15(25-12)19-14(21)7-2-8(16)4-9(17)3-7/h2-6H,1H3,(H,18,19,21)
ICIAHXFCOPIEOU-UHFFFAOYSA-N
CSID:3631028, http://www.chemspider.com/Chemical-Structure.3631028.html (accessed 22:19, Aug 4, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.27 (Adapted Stein & Brown method) Melting Pt (deg C): 248.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-012 (Modified Grain method) Subcooled liquid VP: 2.88E-010 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): 0.09916 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.654E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -15.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2301 Biowin2 (Non-Linear Model) : 0.0141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6240 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1167 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2845 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1291 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-008 Pa (2.88E-010 mm Hg) Log Koa (Koawin est ): 20.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 78.1 Octanol/air (Koa) model: 3.56E+007 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 = 5.3600 E-12 cm3/molecule-sec Half-Life = 1.996 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.946 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 : 2.875E+004 Log Koc: 4.459 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 = 3.006 (BCF = 1015) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 1.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.072E+014 hours (4.466E+012 days) Half-Life from Model Lake : 1.169E+015 hours (4.872E+013 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 8.48e-008 47.9 1000 Water 3.2 4.32e+003 1000 Soil 86.7 8.64e+003 1000 Sediment 10.1 3.89e+004 0 Persistence Time: 9.05e+003 hr
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