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2-{[4-Benzyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-biphenylyl)ethanone
c1ccc(cc1)Cn2c(nnc2SCC(=O)c3ccc(cc3)c4ccccc4)COc5ccccc5
InChI=1S/C30H25N3O2S/c34-28(26-18-16-25(17-19-26)24-12-6-2-7-13-24)22-36-30-32-31-29(21-35-27-14-8-3-9-15-27)33(30)20-23-10-4-1-5-11-23/h1-19H,20-22H2
JWCBNMZTGAXUJW-UHFFFAOYSA-N
CSID:1667950, http://www.chemspider.com/Chemical-Structure.1667950.html (accessed 04:18, Jul 30, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.15 (Adapted Stein & Brown method) Melting Pt (deg C): 284.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-015 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 0.0008043 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00033312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.209E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -12.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0365 Biowin2 (Non-Linear Model) : 0.9616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0982 (months ) Biowin4 (Primary Survey Model) : 3.2080 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3433 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5251 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): 3.93E-010 Pa (2.95E-012 mm Hg) Log Koa (Koawin est ): 19.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E+003 Octanol/air (Koa) model: 1.71E+007 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 = 45.0196 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.851 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 : 1.497E+008 Log Koc: 8.175 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 = 3.929 (BCF = 8501) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 3.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.462E+011 hours (1.442E+010 days) Half-Life from Model Lake : 3.776E+012 hours (1.574E+011 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.0046 5.7 1000 Water 1.31 1.44e+003 1000 Soil 42 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 5.95e+003 hr
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