Try beta.chemspider
6-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-N-(5-chloro-2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
COc1ccc(cc1Nc2nc(nc(n2)N)CN3CCN(CC3)Cc4ccc5c(c4)OCO5)Cl
InChI=1S/C23H26ClN7O3/c1-32-18-5-3-16(24)11-17(18)26-23-28-21(27-22(25)29-23)13-31-8-6-30(7-9-31)12-15-2-4-19-20(10-15)34-14-33-19/h2-5,10-11H,6-9,12-14H2,1H3,(H3,25,26,27,28,29)
SDYWNGAXUBBFLB-UHFFFAOYSA-N
CSID:11734538, http://www.chemspider.com/Chemical-Structure.11734538.html (accessed 13:00, May 4, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.41 (Adapted Stein & Brown method) Melting Pt (deg C): 273.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-014 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 19.96 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8619 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 : 1.93E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.402E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -20.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1380 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7234 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3652 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4671 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0826 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): 1.67E-009 Pa (1.25E-011 mm Hg) Log Koa (Koawin est ): 23.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+003 Octanol/air (Koa) model: 4.1E+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 = 331.0160 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.265 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 : 7.301E+005 Log Koc: 5.863 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 = 1.383 (BCF = 24.17) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.93E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.674E+018 hours (2.781E+017 days) Half-Life from Model Lake : 7.28E+019 hours (3.033E+018 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 5.27e-011 0.775 1000 Water 6.15 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 0.236 3.89e+004 0 Persistence Time: 6.82e+003 hr
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