2-{[4-(4-Ethylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylphenyl)acetamide
CCc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccccc3C)c4ccncc4
InChI=1S/C24H23N5OS/c1-3-18-8-10-20(11-9-18)29-23(19-12-14-25-15-13-19)27-28-24(29)31-16-22(30)26-21-7-5-4-6-17(21)2/h4-15H,3,16H2,1-2H3,(H,26,30)
XGBUWAUSFXICIY-UHFFFAOYSA-N
CSID:869101, http://www.chemspider.com/Chemical-Structure.869101.html (accessed 06:38, Mar 29, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.60 (Adapted Stein & Brown method) Melting Pt (deg C): 284.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-015 (Modified Grain method) Subcooled liquid VP: 2.7E-012 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): 0.7545 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.682E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -19.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7080 Biowin2 (Non-Linear Model) : 0.2925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8319 (months ) Biowin4 (Primary Survey Model) : 3.2776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3384 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7830 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): 3.6E-010 Pa (2.7E-012 mm Hg) Log Koa (Koawin est ): 23.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+003 Octanol/air (Koa) model: 2.79E+010 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 = 26.7917 E-12 cm3/molecule-sec Half-Life = 0.399 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.791 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 : 1.235E+007 Log Koc: 7.092 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 = 2.387 (BCF = 244) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 2.2E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.516E+017 hours (2.298E+016 days) Half-Life from Model Lake : 6.017E+018 hours (2.507E+017 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 6.94e-009 9.58 1000 Water 8.48 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.61 1.3e+004 0 Persistence Time: 2.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight