6-(Diphenylmethyl)-1,3,5-triazine-2,4-diamine
c1ccc(cc1)C(c2ccccc2)c3nc(nc(n3)N)N
InChI=1S/C16H15N5/c17-15-19-14(20-16(18)21-15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H4,17,18,19,20,21)
QZMOLLGGHVXNFP-UHFFFAOYSA-N
CSID:270913, http://www.chemspider.com/Chemical-Structure.270913.html (accessed 20:46, Apr 19, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.87 (Adapted Stein & Brown method) Melting Pt (deg C): 194.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-009 (Modified Grain method) Subcooled liquid VP: 2.64E-007 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): 41.06 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.893E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -9.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4684 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0397 (months ) Biowin4 (Primary Survey Model) : 3.1146 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2391 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3971 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): 3.52E-005 Pa (2.64E-007 mm Hg) Log Koa (Koawin est ): 12.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0852 Octanol/air (Koa) model: 1.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.755 Mackay model : 0.872 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.6764 E-12 cm3/molecule-sec Half-Life = 0.916 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.992 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.448E+004 Log Koc: 4.538 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 = 1.330 (BCF = 21.39) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 3.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.533E+008 hours (1.055E+007 days) Half-Life from Model Lake : 2.763E+009 hours (1.151E+008 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.000104 22 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.296 1.3e+004 0 Persistence Time: 2.7e+003 hr
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