Try beta.chemspider
2-{[4-(2,4-Dimethylphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,2,2-trifluoroethyl)acetamide
Cc1ccc(c(c1)C)n2c(nnc2SCC(=O)NCC(F)(F)F)c3cccnc3
InChI=1S/C19H18F3N5OS/c1-12-5-6-15(13(2)8-12)27-17(14-4-3-7-23-9-14)25-26-18(27)29-10-16(28)24-11-19(20,21)22/h3-9H,10-11H2,1-2H3,(H,24,28)
XEQBXNJDNORWQQ-UHFFFAOYSA-N
CSID:1897491, http://www.chemspider.com/Chemical-Structure.1897491.html (accessed 22:29, May 9, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.86 (Adapted Stein & Brown method) Melting Pt (deg C): 247.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-012 (Modified Grain method) Subcooled liquid VP: 3.53E-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): 4.226 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 103.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.798E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -17.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1914 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3368 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0149 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1571 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4503 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): 4.71E-008 Pa (3.53E-010 mm Hg) Log Koa (Koawin est ): 20.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 63.7 Octanol/air (Koa) model: 1.35E+008 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 = 16.2439 E-12 cm3/molecule-sec Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.902 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 : 9.894E+006 Log Koc: 6.995 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 = 1.759 (BCF = 57.35) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 6.91E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.739E+016 hours (7.248E+014 days) Half-Life from Model Lake : 1.898E+017 hours (7.906E+015 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 5.63e-010 15.8 1000 Water 5.82 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.269 3.89e+004 0 Persistence Time: 7e+003 hr
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