Try beta.chemspider
N-(4-Phenoxyphenyl)-6-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-1,3,5-triazine-2,4-diamine
c1ccc(cc1)Oc2ccc(cc2)Nc3nc(nc(n3)N)CN4CCN(CC4)c5ccccn5
InChI=1S/C25H26N8O/c26-24-29-22(18-32-14-16-33(17-15-32)23-8-4-5-13-27-23)30-25(31-24)28-19-9-11-21(12-10-19)34-20-6-2-1-3-7-20/h1-13H,14-18H2,(H3,26,28,29,30,31)
BAPACMYJLNGPOC-UHFFFAOYSA-N
CSID:1233566, http://www.chemspider.com/Chemical-Structure.1233566.html (accessed 06:33, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.69 (Adapted Stein & Brown method) Melting Pt (deg C): 273.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-014 (Modified Grain method) Subcooled liquid VP: 1.16E-011 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): 1.969 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42947 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.409E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -18.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2319 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9191 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4049 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7166 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6382 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): 1.55E-009 Pa (1.16E-011 mm Hg) Log Koa (Koawin est ): 23.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+003 Octanol/air (Koa) model: 6.31E+010 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 = 297.1979 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.912 Min 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 : 5.181E+006 Log Koc: 6.714 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 = 2.459 (BCF = 287.6) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 3.15E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.963E+017 hours (1.651E+016 days) Half-Life from Model Lake : 4.323E+018 hours (1.801E+017 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 7.4e-010 0.864 1000 Water 3.55 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 5.68 3.89e+004 0 Persistence Time: 8.61e+003 hr
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