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4,6-Bis(dimethylamino)-N-phenyl-1,3,5-triazine-2-carboxamide
CN(C)c1nc(nc(n1)N(C)C)C(=O)Nc2ccccc2
InChI=1S/C14H18N6O/c1-19(2)13-16-11(17-14(18-13)20(3)4)12(21)15-10-8-6-5-7-9-10/h5-9H,1-4H3,(H,15,21)
PGQUBLAWTZLYOF-UHFFFAOYSA-N
CSID:846435, http://www.chemspider.com/Chemical-Structure.846435.html (accessed 13:36, May 21, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.77 (Adapted Stein & Brown method) Melting Pt (deg C): 195.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-009 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 19.88 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4551 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.785E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -10.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5485 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7787 (months ) Biowin4 (Primary Survey Model) : 3.0114 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0232 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5370 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): 2.97E-005 Pa (2.23E-007 mm Hg) Log Koa (Koawin est ): 14.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.101 Octanol/air (Koa) model: 56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.785 Mackay model : 0.89 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.8427 E-12 cm3/molecule-sec Half-Life = 0.599 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.194 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 499.3 Log Koc: 2.698 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 = 1.568 (BCF = 36.95) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 2.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.027E+009 hours (1.678E+008 days) Half-Life from Model Lake : 4.393E+010 hours (1.831E+009 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 7.39e-006 14.4 1000 Water 9.49 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.574 1.3e+004 0 Persistence Time: 2.8e+003 hr
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