Try beta.chemspider
2-{[5-(1,3-Benzodioxol-5-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-biphenylyl)ethanone
Cn1c(nnc1SCC(=O)c2ccc(cc2)c3ccccc3)c4ccc5c(c4)OCO5
InChI=1S/C24H19N3O3S/c1-27-23(19-11-12-21-22(13-19)30-15-29-21)25-26-24(27)31-14-20(28)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13H,14-15H2,1H3
NBSZPOWPIIKGKL-UHFFFAOYSA-N
CSID:888181, http://www.chemspider.com/Chemical-Structure.888181.html (accessed 23:44, Jul 8, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.33 (Adapted Stein & Brown method) Melting Pt (deg C): 253.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.12E-013 (Modified Grain method) Subcooled liquid VP: 1.58E-010 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): 0.8097 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5265 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.574E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -11.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0167 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2322 (months ) Biowin4 (Primary Survey Model) : 3.1913 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2828 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1052 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): 2.11E-008 Pa (1.58E-010 mm Hg) Log Koa (Koawin est ): 15.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 142 Octanol/air (Koa) model: 982 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 = 285.9507 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.932 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs 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 : 5.07E+004 Log Koc: 4.705 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 = 1.520 (BCF = 33.12) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 5.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.125E+010 hours (8.854E+008 days) Half-Life from Model Lake : 2.318E+011 hours (9.659E+009 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.00224 0.615 1000 Water 9.17 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.66e+003 hr
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