Try beta.chemspider
2-{[5,6-Di(2-furyl)-1,2,4-triazin-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
COc1ccc(cc1)C(=O)CSc2nc(c(nn2)c3ccco3)c4ccco4
InChI=1S/C20H15N3O4S/c1-25-14-8-6-13(7-9-14)15(24)12-28-20-21-18(16-4-2-10-26-16)19(22-23-20)17-5-3-11-27-17/h2-11H,12H2,1H3
QYWTZJSMNORGMR-UHFFFAOYSA-N
CSID:4913679, http://www.chemspider.com/Chemical-Structure.4913679.html (accessed 06:30, May 16, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.27 (Adapted Stein & Brown method) Melting Pt (deg C): 246.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-012 (Modified Grain method) Subcooled liquid VP: 3.88E-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): 5.69 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.097 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.401E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -11.594 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6990 Biowin2 (Non-Linear Model) : 0.3138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2492 (months ) Biowin4 (Primary Survey Model) : 3.3350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0133 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3857 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): 5.17E-008 Pa (3.88E-010 mm Hg) Log Koa (Koawin est ): 14.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58 Octanol/air (Koa) model: 171 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 = 167.8131 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.765 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.937E+005 Log Koc: 5.287 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 = 0.959 (BCF = 9.1) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 6.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.864E+010 hours (7.767E+008 days) Half-Life from Model Lake : 2.033E+011 hours (8.473E+009 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.00113 1.53 1000 Water 9.91 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.455 1.3e+004 0 Persistence Time: 2.72e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight