Try beta.chemspider
2-{[4-(3-Methylphenyl)-5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
Cc1cccc(c1)n2c(nnc2SCC(=O)Nc3ccccc3)COc4ccc(cc4)C(C)(C)C
InChI=1S/C28H30N4O2S/c1-20-9-8-12-23(17-20)32-25(18-34-24-15-13-21(14-16-24)28(2,3)4)30-31-27(32)35-19-26(33)29-22-10-6-5-7-11-22/h5-17H,18-19H2,1-4H3,(H,29,33)
GLGBDEYZOWTMGE-UHFFFAOYSA-N
CSID:3779152, http://www.chemspider.com/Chemical-Structure.3779152.html (accessed 23:41, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.34 (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): 0.001799 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017372 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.951E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -17.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8568 Biowin2 (Non-Linear Model) : 0.8444 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7465 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2111 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2029 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5022 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 ): 23.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+004 Octanol/air (Koa) model: 1.48E+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 = 58.9563 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.177 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 : 2.092E+007 Log Koc: 7.321 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 = 4.426 (BCF = 2.668e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 1.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.981E+015 hours (2.909E+014 days) Half-Life from Model Lake : 7.616E+016 hours (3.173E+015 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 3.23e-007 4.35 1000 Water 0.742 4.32e+003 1000 Soil 54.7 8.64e+003 1000 Sediment 44.6 3.89e+004 0 Persistence Time: 1.44e+004 hr
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