Try beta.chemspider
2-(4-Phenyl-1-piperazinyl)-N-(1,3-thiazol-2-yl)propanamide
CC(C(=O)Nc1nccs1)N2CCN(CC2)c3ccccc3
InChI=1S/C16H20N4OS/c1-13(15(21)18-16-17-7-12-22-16)19-8-10-20(11-9-19)14-5-3-2-4-6-14/h2-7,12-13H,8-11H2,1H3,(H,17,18,21)
FVZODMNDBPRROU-UHFFFAOYSA-N
CSID:17533092, http://www.chemspider.com/Chemical-Structure.17533092.html (accessed 15:34, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.93 (Adapted Stein & Brown method) Melting Pt (deg C): 206.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.53E-010 (Modified Grain method) Subcooled liquid VP: 5.54E-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): 60.35 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7468.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.505E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -14.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5246 Biowin2 (Non-Linear Model) : 0.1916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9581 (months ) Biowin4 (Primary Survey Model) : 3.0255 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1861 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0568 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): 7.39E-006 Pa (5.54E-008 mm Hg) Log Koa (Koawin est ): 17.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.406 Octanol/air (Koa) model: 5.96E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.2679 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.675 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.328E+004 Log Koc: 4.123 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 = 1.294 (BCF = 19.7) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 3.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.657E+013 hours (1.107E+012 days) Half-Life from Model Lake : 2.898E+014 hours (1.208E+013 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 5.01e-009 0.923 1000 Water 13.7 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.44e+003 hr
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