Try beta.chemspider
2-{[5-(4-Chlorophenyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-mesitylacetamide
Cc1cc(c(c(c1)C)NC(=O)CSc2nnc(n2CCOC)c3ccc(cc3)Cl)C
InChI=1S/C22H25ClN4O2S/c1-14-11-15(2)20(16(3)12-14)24-19(28)13-30-22-26-25-21(27(22)9-10-29-4)17-5-7-18(23)8-6-17/h5-8,11-12H,9-10,13H2,1-4H3,(H,24,28)
GJIJOQYPUAWIMI-UHFFFAOYSA-N
CSID:1637954, http://www.chemspider.com/Chemical-Structure.1637954.html (accessed 00:37, Apr 28, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.52 (Adapted Stein & Brown method) Melting Pt (deg C): 270.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-014 (Modified Grain method) Subcooled liquid VP: 1.79E-011 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): 0.8304 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43775 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.531E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -14.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3801 Biowin2 (Non-Linear Model) : 0.0130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7218 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0305 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1551 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0808 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): 2.39E-009 Pa (1.79E-011 mm Hg) Log Koa (Koawin est ): 18.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+003 Octanol/air (Koa) model: 4.5E+005 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 = 36.2149 E-12 cm3/molecule-sec Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.544 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 : 2.625E+005 Log Koc: 5.419 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 = 2.262 (BCF = 183) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 9.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.306E+013 hours (5.44E+011 days) Half-Life from Model Lake : 1.424E+014 hours (5.934E+012 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 1.52e-005 7.09 1000 Water 4.22 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.21 3.89e+004 0 Persistence Time: 7.98e+003 hr
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