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2-[(4-Methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
Cn1cnnc1SCC(=O)Nc2ccccc2
InChI=1S/C11H12N4OS/c1-15-8-12-14-11(15)17-7-10(16)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,16)
XJVMERXYZKZANS-UHFFFAOYSA-N
CSID:659427, http://www.chemspider.com/Chemical-Structure.659427.html (accessed 06:09, Jun 14, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.53 (Adapted Stein & Brown method) Melting Pt (deg C): 182.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-006 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): 2305 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7562.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.96E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.388E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -11.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9676 Biowin2 (Non-Linear Model) : 0.9815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6183 (weeks-months) Biowin4 (Primary Survey Model) : 3.6998 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1992 Biowin6 (MITI Non-Linear Model): 0.0700 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1398 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 12.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 1.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6611 E-12 cm3/molecule-sec Half-Life = 0.573 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.878 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2655 Log Koc: 3.424 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 = 0.220 (BCF = 1.661) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 7.96E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.159E+010 hours (4.829E+008 days) Half-Life from Model Lake : 1.264E+011 hours (5.268E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.01e-006 13.8 1000 Water 38 900 1000 Soil 61.9 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.1e+003 hr
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