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2-{[4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-phenoxyphenyl)acetamide
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)Oc3ccccc3)c4ccco4
InChI=1S/C22H20N4O3S/c1-2-26-21(19-9-6-14-28-19)24-25-22(26)30-15-20(27)23-16-10-12-18(13-11-16)29-17-7-4-3-5-8-17/h3-14H,2,15H2,1H3,(H,23,27)
XTLIPKQZSZIZSX-UHFFFAOYSA-N
CSID:1526773, http://www.chemspider.com/Chemical-Structure.1526773.html (accessed 13:29, Aug 1, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.42 (Adapted Stein & Brown method) Melting Pt (deg C): 269.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.89E-014 (Modified Grain method) Subcooled liquid VP: 1.91E-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): 0.1564 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.376E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -14.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0175 Biowin2 (Non-Linear Model) : 0.9776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1796 (months ) Biowin4 (Primary Survey Model) : 3.5285 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0191 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5083 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): 2.55E-009 Pa (1.91E-011 mm Hg) Log Koa (Koawin est ): 19.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+003 Octanol/air (Koa) model: 2.57E+006 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 = 94.3603 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.360 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.665E+006 Log Koc: 6.221 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 = 3.055 (BCF = 1134) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 1.77E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.783E+012 hours (2.826E+011 days) Half-Life from Model Lake : 7.4E+013 hours (3.083E+012 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 6.28e-005 2.72 1000 Water 6.6 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.37e+003 hr
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