Try beta.chemspider
2,2':6',2''-Terpyridin-4'-amine
c1ccnc(c1)c2cc(cc(n2)c3ccccn3)N
InChI=1S/C15H12N4/c16-11-9-14(12-5-1-3-7-17-12)19-15(10-11)13-6-2-4-8-18-13/h1-10H,(H2,16,19)
ROISIAUYBSOVRR-UHFFFAOYSA-N
CSID:11177548, http://www.chemspider.com/Chemical-Structure.11177548.html (accessed 00:11, Apr 26, 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) = 1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.86 (Adapted Stein & Brown method) Melting Pt (deg C): 185.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-008 (Modified Grain method) Subcooled liquid VP: 7.82E-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): 3137 log Kow used: 1.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 611.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-017 atm-m3/mole Group Method: 1.94E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.718E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.04 (KowWin est) Log Kaw used: -14.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0681 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8730 (months ) Biowin4 (Primary Survey Model) : 3.3249 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2025 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5272 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): 0.000104 Pa (7.82E-007 mm Hg) Log Koa (Koawin est ): 16.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0288 Octanol/air (Koa) model: 2.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.51 Mackay model : 0.697 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.9337 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.039 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.39E+004 Log Koc: 4.806 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 = 0.100 (BCF = 1.258) log Kow used: 1.04 (estimated) Volatilization from Water: Henry LC: 1.94E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.755E+013 hours (1.981E+012 days) Half-Life from Model Lake : 5.188E+014 hours (2.162E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 4.92e-010 4.08 1000 Water 42.7 1.44e+003 1000 Soil 57.2 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.3e+003 hr
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