Try beta.chemspider
2-[(5-Isobutyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-naphthyl)acetamide
CC(C)Cc1[nH]nc(n1)SCC(=O)Nc2ccc3ccccc3c2
InChI=1S/C18H20N4OS/c1-12(2)9-16-20-18(22-21-16)24-11-17(23)19-15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,12H,9,11H2,1-2H3,(H,19,23)(H,20,21,22)
RCAFCSYGCUYCJC-UHFFFAOYSA-N
CSID:707158, http://www.chemspider.com/Chemical-Structure.707158.html (accessed 22:10, May 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.43 (Adapted Stein & Brown method) Melting Pt (deg C): 249.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.13E-013 (Modified Grain method) Subcooled liquid VP: 2.53E-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): 4.258 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7117 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.605E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -13.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8503 Biowin2 (Non-Linear Model) : 0.8089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3178 (weeks-months) Biowin4 (Primary Survey Model) : 3.4935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1727 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8206 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): 3.37E-008 Pa (2.53E-010 mm Hg) Log Koa (Koawin est ): 17.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 88.9 Octanol/air (Koa) model: 3.76E+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 = 146.9813 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.873 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 : 9.522E+005 Log Koc: 5.979 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 = 2.204 (BCF = 159.8) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 9.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.148E+012 hours (4.783E+010 days) Half-Life from Model Lake : 1.252E+013 hours (5.218E+011 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 4.07e-005 1.75 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.54 8.1e+003 0 Persistence Time: 1.86e+003 hr
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