Try beta.chemspider
1-{[5-(4-Chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethyl-2-butanone
CCn1c(nnc1SCC(=O)C(C)(C)C)c2ccc(cc2)Cl
InChI=1S/C16H20ClN3OS/c1-5-20-14(11-6-8-12(17)9-7-11)18-19-15(20)22-10-13(21)16(2,3)4/h6-9H,5,10H2,1-4H3
XDWRYHHAVJUACR-UHFFFAOYSA-N
CSID:3049108, http://www.chemspider.com/Chemical-Structure.3049108.html (accessed 07:39, Apr 25, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.16 (Adapted Stein & Brown method) Melting Pt (deg C): 185.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-008 (Modified Grain method) Subcooled liquid VP: 7.69E-007 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): 2.211 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.257E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -8.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2272 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0113 (months ) Biowin4 (Primary Survey Model) : 3.0193 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0319 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9403 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): 0.000103 Pa (7.69E-007 mm Hg) Log Koa (Koawin est ): 12.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0293 Octanol/air (Koa) model: 0.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.514 Mackay model : 0.701 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2454 E-12 cm3/molecule-sec Half-Life = 1.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.607 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.338E+004 Log Koc: 4.866 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 = 2.474 (BCF = 298) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 1.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.524E+006 hours (3.968E+005 days) Half-Life from Model Lake : 1.039E+008 hours (4.329E+006 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.00126 27.8 1000 Water 8.34 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.35 1.3e+004 0 Persistence Time: 2.95e+003 hr
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