Try beta.chemspider
N-(5-Methyl-1,3-thiazol-2-yl)-2-{[5-(4-morpholinylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Cc1cnc(s1)NC(=O)CSc2nnc(n2c3ccccc3)CN4CCOCC4
InChI=1S/C19H22N6O2S2/c1-14-11-20-18(29-14)21-17(26)13-28-19-23-22-16(12-24-7-9-27-10-8-24)25(19)15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3,(H,20,21,26)
RDYFSTYYYZSYEV-UHFFFAOYSA-N
CSID:1020385, http://www.chemspider.com/Chemical-Structure.1020385.html (accessed 05:54, Jun 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.72 (Adapted Stein & Brown method) Melting Pt (deg C): 275.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-014 (Modified Grain method) Subcooled liquid VP: 9.63E-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): 67.15 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.426E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -23.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3829 Biowin2 (Non-Linear Model) : 0.0244 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8772 (months ) Biowin4 (Primary Survey Model) : 3.0706 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3621 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2515 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): 1.28E-009 Pa (9.63E-012 mm Hg) Log Koa (Koawin est ): 25.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34E+003 Octanol/air (Koa) model: 7.89E+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 = 160.5044 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.800 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 : 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 = 0.624 (BCF = 4.209) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 3.99E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.045E+022 hours (1.269E+021 days) Half-Life from Model Lake : 3.322E+023 hours (1.384E+022 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 5.92e-014 1.6 1000 Water 29.6 1.44e+003 1000 Soil 70.3 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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