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3-(1,3-Benzothiazol-2-yl)-N-(3-chlorophenyl)-2-pyrazinecarboxamide
Clc1cccc(c1)NC(=O)c4nccnc4c2nc3ccccc3s2
InChI=1S/C18H11ClN4OS/c19-11-4-3-5-12(10-11)22-17(24)15-16(21-9-8-20-15)18-23-13-6-1-2-7-14(13)25-18/h1-10H,(H,22,24)
ISKAAOFTAZBIDC-UHFFFAOYSA-N
CSID:7334023, http://www.chemspider.com/Chemical-Structure.7334023.html (accessed 02:07, Jul 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.35 (Adapted Stein & Brown method) Melting Pt (deg C): 253.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-013 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 1.816 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.265E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -15.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6006 Biowin2 (Non-Linear Model) : 0.1788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1277 (months ) Biowin4 (Primary Survey Model) : 3.3586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1642 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0884 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): 1.97E-008 Pa (1.48E-010 mm Hg) Log Koa (Koawin est ): 19.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 152 Octanol/air (Koa) model: 2.41E+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 = 21.2595 E-12 cm3/molecule-sec Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.037 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 : 1.48E+004 Log Koc: 4.170 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 = 2.393 (BCF = 247.4) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 2.61E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.296E+014 hours (1.79E+013 days) Half-Life from Model Lake : 4.687E+015 hours (1.953E+014 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 1.25e-007 12.1 1000 Water 8.46 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.93e+003 hr
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