Try beta.chemspider
1-[(2-Ethyl-6-hydroxy[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)(4-isopropylphenyl)methyl]-4-piperidinecarboxamide
CCc1nc2n(n1)c(c(s2)C(c3ccc(cc3)C(C)C)N4CCC(CC4)C(=O)N)O
InChI=1S/C22H29N5O2S/c1-4-17-24-22-27(25-17)21(29)19(30-22)18(15-7-5-14(6-8-15)13(2)3)26-11-9-16(10-12-26)20(23)28/h5-8,13,16,18,29H,4,9-12H2,1-3H3,(H2,23,28)
AMEJOVUTXTYIOX-UHFFFAOYSA-N
CSID:18434658, http://www.chemspider.com/Chemical-Structure.18434658.html (accessed 10:57, Jul 5, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.81 (Adapted Stein & Brown method) Melting Pt (deg C): 281.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-016 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 0.5283 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1025.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.206E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -21.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7740 Biowin2 (Non-Linear Model) : 0.3702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8520 (months ) Biowin4 (Primary Survey Model) : 3.0509 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4036 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9570 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): 3.57E-011 Pa (2.68E-013 mm Hg) Log Koa (Koawin est ): 25.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+004 Octanol/air (Koa) model: 9.46E+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 = 198.2471 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.647 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.224E+007 Log Koc: 7.088 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 = 2.538 (BCF = 345.3) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 1.03E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.175E+020 hours (4.897E+018 days) Half-Life from Model Lake : 1.282E+021 hours (5.343E+019 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 3.14e-010 1.29 1000 Water 8.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 4.09 1.3e+004 0 Persistence Time: 2.98e+003 hr
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