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2-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]-N-[4-(4-propionyl-1-piperazinyl)phenyl]acetamide
CCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)CSc3nccn3C
InChI=1S/C19H25N5O2S/c1-3-18(26)24-12-10-23(11-13-24)16-6-4-15(5-7-16)21-17(25)14-27-19-20-8-9-22(19)2/h4-9H,3,10-14H2,1-2H3,(H,21,25)
CEQCKLBUZVUZID-UHFFFAOYSA-N
CSID:13086592, http://www.chemspider.com/Chemical-Structure.13086592.html (accessed 16:19, May 15, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.79 (Adapted Stein & Brown method) Melting Pt (deg C): 273.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-014 (Modified Grain method) Subcooled liquid VP: 1.22E-011 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): 118.2 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1058.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.749E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -15.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7781 Biowin2 (Non-Linear Model) : 0.6606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9796 (months ) Biowin4 (Primary Survey Model) : 3.4115 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0444 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5343 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): 1.63E-009 Pa (1.22E-011 mm Hg) Log Koa (Koawin est ): 17.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+003 Octanol/air (Koa) model: 1.21E+005 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 = 252.6192 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 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 : 5104 Log Koc: 3.708 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 = 0.644 (BCF = 4.404) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 2.8E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.116E+014 hours (1.715E+013 days) Half-Life from Model Lake : 4.49E+015 hours (1.871E+014 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 3.19e-006 1.02 1000 Water 28.9 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.67e+003 hr
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