Try beta.chemspider
N-(5-Methyl-1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxamide
Cc1cnc(s1)NC(=O)c2ccc3c(c2)scn3
InChI=1S/C12H9N3OS2/c1-7-5-13-12(18-7)15-11(16)8-2-3-9-10(4-8)17-6-14-9/h2-6H,1H3,(H,13,15,16)
QNPFXHHZBJPNFT-UHFFFAOYSA-N
CSID:1566100, http://www.chemspider.com/Chemical-Structure.1566100.html (accessed 09:24, Apr 29, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.30 (Adapted Stein & Brown method) Melting Pt (deg C): 204.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.06E-010 (Modified Grain method) Subcooled liquid VP: 7.24E-008 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): 33.22 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.66E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.881E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -14.565 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8813 Biowin2 (Non-Linear Model) : 0.9143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4616 (weeks-months) Biowin4 (Primary Survey Model) : 3.5874 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1022 Biowin6 (MITI Non-Linear Model): 0.0258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5807 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): 9.65E-006 Pa (7.24E-008 mm Hg) Log Koa (Koawin est ): 17.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.311 Octanol/air (Koa) model: 1.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4290 E-12 cm3/molecule-sec Half-Life = 1.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.227 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1920 Log Koc: 3.283 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 = 1.743 (BCF = 55.38) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 6.66E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.459E+013 hours (6.078E+011 days) Half-Life from Model Lake : 1.591E+014 hours (6.631E+012 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 8.84e-009 30.5 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.411 8.1e+003 0 Persistence Time: 1.8e+003 hr
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