Try beta.chemspider
2-{[4-Amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(isopropylcarbamoyl)acetamide
CC(C)NC(=O)NC(=O)CSc1nnc(n1N)c2ccc(c(c2)OC)OC
InChI=1S/C16H22N6O4S/c1-9(2)18-15(24)19-13(23)8-27-16-21-20-14(22(16)17)10-5-6-11(25-3)12(7-10)26-4/h5-7,9H,8,17H2,1-4H3,(H2,18,19,23,24)
DPBKULPFMFWOET-UHFFFAOYSA-N
CSID:1963142, http://www.chemspider.com/Chemical-Structure.1963142.html (accessed 00:28, Jun 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) = 0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.55 (Adapted Stein & Brown method) Melting Pt (deg C): 289.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-015 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 1482 log Kow used: 0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 205.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.954E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.41 (KowWin est) Log Kaw used: -20.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8236 Biowin2 (Non-Linear Model) : 0.8704 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2112 (months ) Biowin4 (Primary Survey Model) : 3.4329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0458 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4477 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): 1.96E-010 Pa (1.47E-012 mm Hg) Log Koa (Koawin est ): 20.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+004 Octanol/air (Koa) model: 1.67E+008 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 = 49.8264 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.576 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 : 2.051E+004 Log Koc: 4.312 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 = 0.500 (BCF = 3.162) log Kow used: 0.41 (estimated) Volatilization from Water: Henry LC: 9.21E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.263E+019 hours (5.261E+017 days) Half-Life from Model Lake : 1.377E+020 hours (5.739E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.34e-009 5.15 1000 Water 47.7 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 0.0951 1.3e+004 0 Persistence Time: 1.2e+003 hr
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