Try beta.chemspider
Ethyl 4-{[(5,6-dimethyl-7-oxo-1,7-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl}-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)C(=O)CSc2nnc3n2c(c(c(=O)[nH]3)C)C
InChI=1S/C16H22N6O4S/c1-4-26-16(25)21-7-5-20(6-8-21)12(23)9-27-15-19-18-14-17-13(24)10(2)11(3)22(14)15/h4-9H2,1-3H3,(H,17,18,24)
ADRQEPLFJHPNHP-UHFFFAOYSA-N
CSID:18424636, http://www.chemspider.com/Chemical-Structure.18424636.html (accessed 19:52, Jun 4, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.82 (Adapted Stein & Brown method) Melting Pt (deg C): 257.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-013 (Modified Grain method) Subcooled liquid VP: 8.93E-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): 383.6 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9368e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.464E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -19.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0596 Biowin2 (Non-Linear Model) : 0.9781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1724 (months ) Biowin4 (Primary Survey Model) : 3.8831 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0726 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9665 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): 1.19E-008 Pa (8.93E-011 mm Hg) Log Koa (Koawin est ): 20.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 252 Octanol/air (Koa) model: 9.77E+007 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 = 93.3390 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.375 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 3724 Log Koc: 3.571 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.144 (BCF = 1.394) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 7.73E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.504E+018 hours (6.268E+016 days) Half-Life from Model Lake : 1.641E+019 hours (6.838E+017 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.4e-010 0.279 1000 Water 41.9 1.44e+003 1000 Soil 58 2.88e+003 1000 Sediment 0.0918 1.3e+004 0 Persistence Time: 1.32e+003 hr
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