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N-[4-(Dimethylamino)phenyl]-2-{[4-methyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Cn1c(nnc1SCC(=O)Nc2ccc(cc2)N(C)C)c3ccccn3
InChI=1S/C18H20N6OS/c1-23(2)14-9-7-13(8-10-14)20-16(25)12-26-18-22-21-17(24(18)3)15-6-4-5-11-19-15/h4-11H,12H2,1-3H3,(H,20,25)
QDWZLWGCSLVTCE-UHFFFAOYSA-N
CSID:3852708, http://www.chemspider.com/Chemical-Structure.3852708.html (accessed 12:15, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.68 (Adapted Stein & Brown method) Melting Pt (deg C): 247.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-012 (Modified Grain method) Subcooled liquid VP: 3.36E-010 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): 103.8 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.025E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -17.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4225 Biowin2 (Non-Linear Model) : 0.0325 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8617 (months ) Biowin4 (Primary Survey Model) : 3.2148 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2593 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1417 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): 4.48E-008 Pa (3.36E-010 mm Hg) Log Koa (Koawin est ): 19.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67 Octanol/air (Koa) model: 4.22E+006 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 = 202.3362 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 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 : 2.854E+005 Log Koc: 5.455 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 = 0.800 (BCF = 6.312) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 1.27E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.849E+015 hours (3.687E+014 days) Half-Life from Model Lake : 9.654E+016 hours (4.022E+015 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 4.13e-009 1.27 1000 Water 24.2 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 0.0904 1.3e+004 0 Persistence Time: 1.85e+003 hr
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