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2-{[4-Amino-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-isopropylphenyl)acetamide
O=C(Nc1ccc(cc1)C(C)C)CSc2nnc(n2N)c3cccnc3
InChI=1S/C18H20N6OS/c1-12(2)13-5-7-15(8-6-13)21-16(25)11-26-18-23-22-17(24(18)19)14-4-3-9-20-10-14/h3-10,12H,11,19H2,1-2H3,(H,21,25)
YALLJHWMOSUWOA-UHFFFAOYSA-N
CSID:5896301, http://www.chemspider.com/Chemical-Structure.5896301.html (accessed 10:36, May 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.99 (Adapted Stein & Brown method) Melting Pt (deg C): 258.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-013 (Modified Grain method) Subcooled liquid VP: 7.84E-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): 149.6 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.91E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.065E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -19.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6824 Biowin2 (Non-Linear Model) : 0.3559 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0417 (months ) Biowin4 (Primary Survey Model) : 3.4343 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1847 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0687 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): 1.05E-008 Pa (7.84E-011 mm Hg) Log Koa (Koawin est ): 21.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 287 Octanol/air (Koa) model: 3.48E+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 = 23.4229 E-12 cm3/molecule-sec Half-Life = 0.457 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.480 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 : 5.056E+005 Log Koc: 5.704 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 = 0.657 (BCF = 4.54) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 9.91E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.134E+018 hours (4.725E+016 days) Half-Life from Model Lake : 1.237E+019 hours (5.155E+017 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 1.62e-010 11 1000 Water 28.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.68e+003 hr
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