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N-Benzyl-1,3,5-triazine-2,4-diamine
c1ccc(cc1)CNc2ncnc(n2)N
InChI=1S/C10H11N5/c11-9-13-7-14-10(15-9)12-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,11,12,13,14,15)
VWWIROAZLXEHMJ-UHFFFAOYSA-N
CSID:70108, http://www.chemspider.com/Chemical-Structure.70108.html (accessed 08:08, Apr 23, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.83 (Adapted Stein & Brown method) Melting Pt (deg C): 147.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-006 (Modified Grain method) Subcooled liquid VP: 6.53E-005 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): 1736 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2500 mg/L (37 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.54 mg/L Wat Sol (Exper. database match) = 2500.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.674E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -8.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3219 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2607 (weeks-months) Biowin4 (Primary Survey Model) : 3.2880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0915 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1595 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): 0.00871 Pa (6.53E-005 mm Hg) Log Koa (Koawin est ): 10.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000345 Octanol/air (Koa) model: 0.0027 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0123 Mackay model : 0.0268 Octanol/air (Koa) model: 0.178 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9339 E-12 cm3/molecule-sec Half-Life = 0.768 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 749.5 Log Koc: 2.875 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 = 0.238 (BCF = 1.73) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 9.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.752E+006 hours (3.647E+005 days) Half-Life from Model Lake : 9.547E+007 hours (3.978E+006 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.00106 18.4 1000 Water 30.3 900 1000 Soil 69.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.24e+003 hr
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