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N~2~-[({4-[(4-Aminophenyl)sulfonyl]phenyl}amino)methyl]-1,3,5-triazine-2,4,6-triamine
c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)NCNc3nc(nc(n3)N)N
InChI=1S/C16H18N8O2S/c17-10-1-5-12(6-2-10)27(25,26)13-7-3-11(4-8-13)20-9-21-16-23-14(18)22-15(19)24-16/h1-8,20H,9,17H2,(H5,18,19,21,22,23,24)
ALKZXFMOUFAICT-UHFFFAOYSA-N
CSID:204438, http://www.chemspider.com/Chemical-Structure.204438.html (accessed 11:22, Jul 4, 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) = 0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.03 (Adapted Stein & Brown method) Melting Pt (deg C): 276.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-014 (Modified Grain method) Subcooled liquid VP: 8.37E-012 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): 1028 log Kow used: 0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0087928 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 : 1.22E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.023E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.65 (KowWin est) Log Kaw used: -20.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5956 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4246 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6908 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9940 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3687 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): 1.12E-009 Pa (8.37E-012 mm Hg) Log Koa (Koawin est ): 20.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E+003 Octanol/air (Koa) model: 2.2E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.5758 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.130 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.779E+004 Log Koc: 4.679 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 = 0.500 (BCF = 3.162) log Kow used: 0.65 (estimated) Volatilization from Water: Henry LC: 1.22E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.434E+018 hours (3.931E+017 days) Half-Life from Model Lake : 1.029E+020 hours (4.288E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.17e-010 2.26 1000 Water 50.7 4.32e+003 1000 Soil 49.2 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.59e+003 hr
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