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2-{[4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methylphenyl)acetamide
Cc1cccc(c1)NC(=O)CSc2nnc(n2CC=C)c3cccs3
InChI=1S/C18H18N4OS2/c1-3-9-22-17(15-8-5-10-24-15)20-21-18(22)25-12-16(23)19-14-7-4-6-13(2)11-14/h3-8,10-11H,1,9,12H2,2H3,(H,19,23)
JFXVZDYLEPYRPY-UHFFFAOYSA-N
CSID:1511451, http://www.chemspider.com/Chemical-Structure.1511451.html (accessed 01:48, Jul 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.42 (Adapted Stein & Brown method) Melting Pt (deg C): 247.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-012 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 1.271 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.024E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -12.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8360 Biowin2 (Non-Linear Model) : 0.7342 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2514 (weeks-months) Biowin4 (Primary Survey Model) : 3.4501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0471 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9402 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): 4.55E-008 Pa (3.41E-010 mm Hg) Log Koa (Koawin est ): 16.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66 Octanol/air (Koa) model: 1.85E+004 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 = 81.9044 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.567 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 3.204E+005 Log Koc: 5.506 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 = 2.513 (BCF = 325.7) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 4.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.343E+011 hours (9.762E+009 days) Half-Life from Model Lake : 2.556E+012 hours (1.065E+011 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.000149 2.76 1000 Water 10.7 900 1000 Soil 85.5 1.8e+003 1000 Sediment 3.75 8.1e+003 0 Persistence Time: 1.91e+003 hr
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