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N-(2-Phenylethyl)-1,3,5-triazine-2,4-diamine
c1ccc(cc1)CCNc2ncnc(n2)N
InChI=1S/C11H13N5/c12-10-14-8-15-11(16-10)13-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,12,13,14,15,16)
FGPGUEZCWJZEQB-UHFFFAOYSA-N
CSID:759001, http://www.chemspider.com/Chemical-Structure.759001.html (accessed 02:19, Apr 27, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.44 (Adapted Stein & Brown method) Melting Pt (deg C): 153.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-006 (Modified Grain method) Subcooled liquid VP: 3.45E-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): 309.8 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.103 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.518E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -8.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3699 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1549 (months ) Biowin4 (Primary Survey Model) : 3.1992 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0838 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2480 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): 0.0046 Pa (3.45E-005 mm Hg) Log Koa (Koawin est ): 10.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000652 Octanol/air (Koa) model: 0.0125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.023 Mackay model : 0.0496 Octanol/air (Koa) model: 0.501 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0805 E-12 cm3/molecule-sec Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.515 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0363 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1382 Log Koc: 3.141 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 = 0.847 (BCF = 7.032) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 1.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.817E+006 hours (2.841E+005 days) Half-Life from Model Lake : 7.437E+007 hours (3.099E+006 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 0.000768 15 1000 Water 15.7 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.116 1.3e+004 0 Persistence Time: 2.3e+003 hr
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