Try beta.chemspider
N-(4-Ethylphenyl)-6-{[4-(4-methoxyphenyl)-1-piperazinyl]methyl}-1,3,5-triazine-2,4-diamine
CCc1ccc(cc1)Nc2nc(nc(n2)N)CN3CCN(CC3)c4ccc(cc4)OC
InChI=1S/C23H29N7O/c1-3-17-4-6-18(7-5-17)25-23-27-21(26-22(24)28-23)16-29-12-14-30(15-13-29)19-8-10-20(31-2)11-9-19/h4-11H,3,12-16H2,1-2H3,(H3,24,25,26,27,28)
HIOUGYLEXZGRNR-UHFFFAOYSA-N
CSID:1233478, http://www.chemspider.com/Chemical-Structure.1233478.html (accessed 03:57, Apr 24, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.91 (Adapted Stein & Brown method) Melting Pt (deg C): 248.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-012 (Modified Grain method) Subcooled liquid VP: 3.12E-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): 7.044 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95017 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 : 9.53E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.247E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -15.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1341 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1137 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4008 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6749 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3013 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): 4.16E-008 Pa (3.12E-010 mm Hg) Log Koa (Koawin est ): 19.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 72.1 Octanol/air (Koa) model: 8.49E+006 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 = 319.3532 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.115 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 : 7.434E+005 Log Koc: 5.871 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 = 2.158 (BCF = 143.9) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 9.53E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.258E+014 hours (5.243E+012 days) Half-Life from Model Lake : 1.373E+015 hours (5.72E+013 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 7.5e-008 0.804 1000 Water 3.93 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 2.37 3.89e+004 0 Persistence Time: 8.22e+003 hr
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