Try beta.chemspider
2,4,6-Tris(benzyloxy)-1,3,5-triazine
c1ccc(cc1)COc2nc(nc(n2)OCc3ccccc3)OCc4ccccc4
InChI=1S/C24H21N3O3/c1-4-10-19(11-5-1)16-28-22-25-23(29-17-20-12-6-2-7-13-20)27-24(26-22)30-18-21-14-8-3-9-15-21/h1-15H,16-18H2
QNWCYDNXMANIFZ-UHFFFAOYSA-N
CSID:195809, http://www.chemspider.com/Chemical-Structure.195809.html (accessed 01:46, Jul 6, 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) = 7.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.23 (Adapted Stein & Brown method) Melting Pt (deg C): 224.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-011 (Modified Grain method) Subcooled liquid VP: 5.92E-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): 0.0006079 log Kow used: 7.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.98E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.692E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.85 (KowWin est) Log Kaw used: -8.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3469 Biowin2 (Non-Linear Model) : 0.9771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9622 (months ) Biowin4 (Primary Survey Model) : 3.4599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1825 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4930 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): 7.89E-007 Pa (5.92E-009 mm Hg) Log Koa (Koawin est ): 16.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.8 Octanol/air (Koa) model: 4.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7245 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.046 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.022E+006 Log Koc: 6.480 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 = 3.323 (BCF = 2103) log Kow used: 7.85 (estimated) Volatilization from Water: Henry LC: 9.98E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.173E+007 hours (4.885E+005 days) Half-Life from Model Lake : 1.279E+008 hours (5.33E+006 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0254 8.09 1000 Water 1.25 1.44e+003 1000 Soil 38 2.88e+003 1000 Sediment 60.7 1.3e+004 0 Persistence Time: 5.59e+003 hr
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