Try beta.chemspider
2-{[4-Allyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dimethoxyphenyl)ethanone
Cc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)c3ccc(c(c3)OC)OC
InChI=1S/C22H23N3O3S/c1-5-12-25-21(16-8-6-15(2)7-9-16)23-24-22(25)29-14-18(26)17-10-11-19(27-3)20(13-17)28-4/h5-11,13H,1,12,14H2,2-4H3
GMLMWFJNMUREFP-UHFFFAOYSA-N
CSID:4998601, http://www.chemspider.com/Chemical-Structure.4998601.html (accessed 07:19, Apr 26, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.44 (Adapted Stein & Brown method) Melting Pt (deg C): 232.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-011 (Modified Grain method) Subcooled liquid VP: 2.28E-009 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): 0.3336 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25194 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.148E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -11.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8779 Biowin2 (Non-Linear Model) : 0.8599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0806 (months ) Biowin4 (Primary Survey Model) : 3.3204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2193 Biowin6 (MITI Non-Linear Model): 0.0245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5673 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): 3.04E-007 Pa (2.28E-009 mm Hg) Log Koa (Koawin est ): 16.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87 Octanol/air (Koa) model: 4.53E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.7022 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.304 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.705E+005 Log Koc: 5.569 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 = 1.980 (BCF = 95.46) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 4.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.403E+010 hours (1.001E+009 days) Half-Life from Model Lake : 2.622E+011 hours (1.092E+010 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.000129 3.84 1000 Water 7.52 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 8.73 1.3e+004 0 Persistence Time: 3.13e+003 hr
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