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2-({4-Benzyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone
Cc1ccc(cc1)OCc2nnc(n2Cc3ccccc3)SCC(=O)N4CCCc5c4cccc5
InChI=1S/C28H28N4O2S/c1-21-13-15-24(16-14-21)34-19-26-29-30-28(32(26)18-22-8-3-2-4-9-22)35-20-27(33)31-17-7-11-23-10-5-6-12-25(23)31/h2-6,8-10,12-16H,7,11,17-20H2,1H3
KZFQDXIDIGODET-UHFFFAOYSA-N
CSID:976822, http://www.chemspider.com/Chemical-Structure.976822.html (accessed 06:03, Jun 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.72 (Adapted Stein & Brown method) Melting Pt (deg C): 277.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-014 (Modified Grain method) Subcooled liquid VP: 6.69E-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): 0.006858 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0086522 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.004E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -13.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0963 Biowin2 (Non-Linear Model) : 0.9824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8882 (months ) Biowin4 (Primary Survey Model) : 3.2989 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3377 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2985 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): 8.92E-010 Pa (6.69E-012 mm Hg) Log Koa (Koawin est ): 19.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36E+003 Octanol/air (Koa) model: 1.31E+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 = 65.9365 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.947 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 : 2.496E+007 Log Koc: 7.397 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 = 3.914 (BCF = 8200) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 4.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.877E+012 hours (1.199E+011 days) Half-Life from Model Lake : 3.139E+013 hours (1.308E+012 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.000306 3.89 1000 Water 2.42 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 47.2 1.3e+004 0 Persistence Time: 5.2e+003 hr
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