Try beta.chemspider
N-(1,3-Benzothiazol-2-yl)-2-(4-phenyl-1-piperazinyl)acetamide
c1ccc(cc1)N2CCN(CC2)CC(=O)Nc3nc4ccccc4s3
InChI=1S/C19H20N4OS/c24-18(21-19-20-16-8-4-5-9-17(16)25-19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,21,24)
HWTOESXSHJRETQ-UHFFFAOYSA-N
CSID:4961392, http://www.chemspider.com/Chemical-Structure.4961392.html (accessed 09:01, Aug 1, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.22 (Adapted Stein & Brown method) Melting Pt (deg C): 237.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.69E-012 (Modified Grain method) Subcooled liquid VP: 1.13E-009 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): 8.27 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 302.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.191E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -15.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5075 Biowin2 (Non-Linear Model) : 0.1244 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8785 (months ) Biowin4 (Primary Survey Model) : 2.9735 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1772 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9763 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): 1.51E-007 Pa (1.13E-009 mm Hg) Log Koa (Koawin est ): 19.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.9 Octanol/air (Koa) model: 4.66E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.3812 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.136 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.741E+004 Log Koc: 4.942 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 = 1.878 (BCF = 75.58) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 2.89E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.803E+014 hours (1.585E+013 days) Half-Life from Model Lake : 4.149E+015 hours (1.729E+014 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 1.75e-008 0.838 1000 Water 9.51 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.561 1.3e+004 0 Persistence Time: 2.8e+003 hr
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