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N-Phenyl-6-[(5-phenyl-2H-tetrazol-2-yl)methyl]-1,3,5-triazine-2,4-diamine
c1ccc(cc1)c2nnn(n2)Cc3nc(nc(n3)Nc4ccccc4)N
InChI=1S/C17H15N9/c18-16-20-14(21-17(22-16)19-13-9-5-2-6-10-13)11-26-24-15(23-25-26)12-7-3-1-4-8-12/h1-10H,11H2,(H3,18,19,20,21,22)
RNJSIAXYCCWTCI-UHFFFAOYSA-N
CSID:11069281, http://www.chemspider.com/Chemical-Structure.11069281.html (accessed 11:51, Apr 25, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.23 (Adapted Stein & Brown method) Melting Pt (deg C): 237.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.57E-012 (Modified Grain method) Subcooled liquid VP: 1.28E-009 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): 66.55 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.595 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 : 4.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.486E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -12.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3813 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9642 (months ) Biowin4 (Primary Survey Model) : 3.0850 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4874 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3231 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): 1.71E-007 Pa (1.28E-009 mm Hg) Log Koa (Koawin est ): 15.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.6 Octanol/air (Koa) model: 296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.5404 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.847 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.56E+005 Log Koc: 5.879 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 = 0.780 (BCF = 6.031) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 4.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.456E+011 hours (1.023E+010 days) Half-Life from Model Lake : 2.679E+012 hours (1.116E+011 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 2.98e-005 1.69 1000 Water 16.8 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.22e+003 hr
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