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4-(4-Chloro-2-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
Cc1cc(ccc1OCCCC(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-])Cl
InChI=1S/C18H16ClN3O4S/c1-11-9-12(19)4-7-15(11)26-8-2-3-17(23)21-18-20-14-6-5-13(22(24)25)10-16(14)27-18/h4-7,9-10H,2-3,8H2,1H3,(H,20,21,23)
HEUXOHLXFVZFTC-UHFFFAOYSA-N
CSID:1620275, http://www.chemspider.com/Chemical-Structure.1620275.html (accessed 00:55, Jul 6, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.39 (Adapted Stein & Brown method) Melting Pt (deg C): 256.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-013 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 0.03704 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.085809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.743E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -15.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4636 Biowin2 (Non-Linear Model) : 0.1466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7389 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2025 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1158 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0365 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): 1.47E-008 Pa (1.1E-010 mm Hg) Log Koa (Koawin est ): 20.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 205 Octanol/air (Koa) model: 1.04E+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 = 29.7862 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.309 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 : 2.55E+005 Log Koc: 5.406 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 = 3.349 (BCF = 2235) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 1.05E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.123E+014 hours (4.681E+012 days) Half-Life from Model Lake : 1.225E+015 hours (5.106E+013 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 1.98e-007 8.62 1000 Water 2.43 4.32e+003 1000 Soil 76.9 8.64e+003 1000 Sediment 20.7 3.89e+004 0 Persistence Time: 1.02e+004 hr
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