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2-[(5-Benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
COc1ccccc1NC(=O)CSc2nc3c(c4ccccc4n3Cc5ccccc5)nn2
InChI=1S/C25H21N5O2S/c1-32-21-14-8-6-12-19(21)26-22(31)16-33-25-27-24-23(28-29-25)18-11-5-7-13-20(18)30(24)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,26,31)
ACQJWOPKOGJTNX-UHFFFAOYSA-N
CSID:2212306, http://www.chemspider.com/Chemical-Structure.2212306.html (accessed 20:51, May 19, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.92 (Adapted Stein & Brown method) Melting Pt (deg C): 314.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-017 (Modified Grain method) Subcooled liquid VP: 5.52E-014 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): 0.1518 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.216E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -17.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0008 Biowin2 (Non-Linear Model) : 0.9637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1022 (months ) Biowin4 (Primary Survey Model) : 3.4779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2203 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6371 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): 7.36E-012 Pa (5.52E-014 mm Hg) Log Koa (Koawin est ): 20.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E+005 Octanol/air (Koa) model: 6.93E+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 = 223.3217 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 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 : 1.045E+007 Log Koc: 7.019 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 = 1.867 (BCF = 73.61) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 1.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.755E+015 hours (2.814E+014 days) Half-Life from Model Lake : 7.369E+016 hours (3.07E+015 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 3.63e-005 1.15 1000 Water 9.57 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.537 1.3e+004 0 Persistence Time: 2.79e+003 hr
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