Try beta.chemspider
2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
c1ccc2c(c1)C(=O)N(S2(=O)=O)CC(=O)Nc3nc4ccc(cc4s3)[N+](=O)[O-]
InChI=1S/C16H10N4O6S2/c21-14(8-19-15(22)10-3-1-2-4-13(10)28(19,25)26)18-16-17-11-6-5-9(20(23)24)7-12(11)27-16/h1-7H,8H2,(H,17,18,21)
ADQAWMRCRUGFBV-UHFFFAOYSA-N
CSID:18449043, http://www.chemspider.com/Chemical-Structure.18449043.html (accessed 04:11, Apr 26, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.45 (Adapted Stein & Brown method) Melting Pt (deg C): 304.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-016 (Modified Grain method) Subcooled liquid VP: 1.95E-013 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): 3.189 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolinone (iso-) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.503E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -16.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4535 Biowin2 (Non-Linear Model) : 0.0601 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0508 (months ) Biowin4 (Primary Survey Model) : 3.3411 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4866 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5879 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): 2.6E-011 Pa (1.95E-013 mm Hg) Log Koa (Koawin est ): 17.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+005 Octanol/air (Koa) model: 1.43E+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 = 19.5872 E-12 cm3/molecule-sec Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.553 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 : 1.027E+004 Log Koc: 4.012 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 = 0.587 (BCF = 3.86) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 1.96E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.11E+014 hours (2.546E+013 days) Half-Life from Model Lake : 6.666E+015 hours (2.777E+014 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.000176 13.1 1000 Water 30.8 1.44e+003 1000 Soil 69.2 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.61e+003 hr
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