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2-{[4-(3-Chloro-2-methylphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,1-dioxidotetrahydro-3-thiophenyl)acetamide
Cc1c(cccc1Cl)n2c(nnc2SCC(=O)NC3CCS(=O)(=O)C3)c4ccncc4
InChI=1S/C20H20ClN5O3S2/c1-13-16(21)3-2-4-17(13)26-19(14-5-8-22-9-6-14)24-25-20(26)30-11-18(27)23-15-7-10-31(28,29)12-15/h2-6,8-9,15H,7,10-12H2,1H3,(H,23,27)
LFNKWPDWXMYSDF-UHFFFAOYSA-N
CSID:4214633, http://www.chemspider.com/Chemical-Structure.4214633.html (accessed 03:05, May 15, 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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.59 (Adapted Stein & Brown method) Melting Pt (deg C): 304.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-016 (Modified Grain method) Subcooled liquid VP: 1.94E-013 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): 86.18 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8052.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.044E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -22.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4478 Biowin2 (Non-Linear Model) : 0.0153 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5931 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1109 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3905 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8274 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): 2.59E-011 Pa (1.94E-013 mm Hg) Log Koa (Koawin est ): 24.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+005 Octanol/air (Koa) model: 3.57E+011 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 = 34.8394 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.684 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 : 3.829E+006 Log Koc: 6.583 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 = 0.256 (BCF = 1.803) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 2.92E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.384E+021 hours (1.827E+020 days) Half-Life from Model Lake : 4.782E+022 hours (1.993E+021 days) Removal In Wastewater Treatment: Total removal: 1.92 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 2.34e-011 7.37 1000 Water 43.2 4.32e+003 1000 Soil 56.7 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.83e+003 hr
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