Try beta.chemspider
2-{[4-Amino-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-mesitylacetamide
Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2N)c3cccnc3)C
InChI=1S/C18H20N6OS/c1-11-7-12(2)16(13(3)8-11)21-15(25)10-26-18-23-22-17(24(18)19)14-5-4-6-20-9-14/h4-9H,10,19H2,1-3H3,(H,21,25)
GJSYLQJKUIARPE-UHFFFAOYSA-N
CSID:1498782, http://www.chemspider.com/Chemical-Structure.1498782.html (accessed 09:57, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.97 (Adapted Stein & Brown method) Melting Pt (deg C): 262.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-013 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 946.2 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1295.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.712E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -19.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7917 Biowin2 (Non-Linear Model) : 0.6367 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8920 (months ) Biowin4 (Primary Survey Model) : 3.2972 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0678 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7526 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): 6.87E-009 Pa (5.15E-011 mm Hg) Log Koa (Koawin est ): 20.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 437 Octanol/air (Koa) model: 5.79E+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 = 24.7623 E-12 cm3/molecule-sec Half-Life = 0.432 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.183 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 : 4.533E+005 Log Koc: 5.656 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: 0.82 (estimated) Volatilization from Water: Henry LC: 6.85E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.641E+018 hours (6.836E+016 days) Half-Life from Model Lake : 1.79E+019 hours (7.458E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.32e-010 10.4 1000 Water 45.1 1.44e+003 1000 Soil 54.8 2.88e+003 1000 Sediment 0.0936 1.3e+004 0 Persistence Time: 1.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight