Try beta.chemspider
N-Benzyl-2-[(5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CC(C)(C)c1ccc(cc1)OCc2nnc(n2c3ccccc3)SCC(=O)NCc4ccccc4
InChI=1S/C28H30N4O2S/c1-28(2,3)22-14-16-24(17-15-22)34-19-25-30-31-27(32(25)23-12-8-5-9-13-23)35-20-26(33)29-18-21-10-6-4-7-11-21/h4-17H,18-20H2,1-3H3,(H,29,33)
BRNSCTLXARIELO-UHFFFAOYSA-N
CSID:1422491, http://www.chemspider.com/Chemical-Structure.1422491.html (accessed 23:56, Jul 6, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.35 (Adapted Stein & Brown method) Melting Pt (deg C): 292.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-015 (Modified Grain method) Subcooled liquid VP: 1.03E-012 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): 0.006276 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.132E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -17.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9302 Biowin2 (Non-Linear Model) : 0.9485 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8433 (months ) Biowin4 (Primary Survey Model) : 3.2845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2918 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0151 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): 1.37E-010 Pa (1.03E-012 mm Hg) Log Koa (Koawin est ): 23.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+004 Octanol/air (Koa) model: 1.17E+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 = 55.1226 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.328 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 : 1.071E+008 Log Koc: 8.030 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 = 3.937 (BCF = 8648) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 5.37E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.405E+016 hours (1.002E+015 days) Half-Life from Model Lake : 2.624E+017 hours (1.093E+016 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 2.57e-007 4.66 1000 Water 2.35 1.44e+003 1000 Soil 50 2.88e+003 1000 Sediment 47.6 1.3e+004 0 Persistence Time: 5.26e+003 hr
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