Try beta.chemspider
5-[({[4-(4-Morpholinyl)-1,2,5-thiadiazol-3-yl]oxy}acetyl)amino]-2-phenyl-2H-1,2,3-triazole-4-carboxamide
c1ccc(cc1)n2nc(c(n2)NC(=O)COc3c(nsn3)N4CCOCC4)C(=O)N
InChI=1S/C17H18N8O4S/c18-14(27)13-15(21-25(20-13)11-4-2-1-3-5-11)19-12(26)10-29-17-16(22-30-23-17)24-6-8-28-9-7-24/h1-5H,6-10H2,(H2,18,27)(H,19,21,26)
MKCKYLNXIBHPBR-UHFFFAOYSA-N
CSID:4100213, http://www.chemspider.com/Chemical-Structure.4100213.html (accessed 10:14, Jun 17, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.20 (Adapted Stein & Brown method) Melting Pt (deg C): 308.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.48E-017 (Modified Grain method) Subcooled liquid VP: 1.14E-013 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): 51.67 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.199E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -22.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6703 Biowin2 (Non-Linear Model) : 0.6624 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8399 (months ) Biowin4 (Primary Survey Model) : 3.4218 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0339 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1668 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): 1.52E-011 Pa (1.14E-013 mm Hg) Log Koa (Koawin est ): 24.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+005 Octanol/air (Koa) model: 8.49E+011 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 = 85.2794 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.505 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 : 305.5 Log Koc: 2.485 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 = 0.727 (BCF = 5.338) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 5E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.429E+021 hours (1.012E+020 days) Half-Life from Model Lake : 2.65E+022 hours (1.104E+021 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 7.27e-011 3.01 1000 Water 26.5 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.76e+003 hr
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