Try beta.chemspider
N-(4-{[4-(1,3-Benzothiazol-2-ylmethyl)-1-piperazinyl]methyl}-1,3-thiazol-2-yl)-N-(2-ethylphenyl)acetamide
CCc1ccccc1N(c2nc(cs2)CN3CCN(CC3)Cc4nc5ccccc5s4)C(=O)C
InChI=1S/C26H29N5OS2/c1-3-20-8-4-6-10-23(20)31(19(2)32)26-27-21(18-33-26)16-29-12-14-30(15-13-29)17-25-28-22-9-5-7-11-24(22)34-25/h4-11,18H,3,12-17H2,1-2H3
IKAXJNHCLQOOPF-UHFFFAOYSA-N
CSID:11153134, http://www.chemspider.com/Chemical-Structure.11153134.html (accessed 21:32, May 2, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.42 (Adapted Stein & Brown method) Melting Pt (deg C): 285.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-015 (Modified Grain method) Subcooled liquid VP: 2.57E-012 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): 0.1521 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.433E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -20.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3678 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4740 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6993 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8070 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5160 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): 3.43E-010 Pa (2.57E-012 mm Hg) Log Koa (Koawin est ): 25.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75E+003 Octanol/air (Koa) model: 4.67E+012 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 = 227.6528 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 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 : 1.31E+007 Log Koc: 7.117 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 = 2.660 (BCF = 456.7) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 2.95E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.401E+019 hours (1.834E+018 days) Half-Life from Model Lake : 4.801E+020 hours (2E+019 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 3.41e-011 1.13 1000 Water 3.71 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 4.01 3.89e+004 0 Persistence Time: 8.43e+003 hr
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