Try beta.chemspider
4,4',4''-Triethyl-2,2':6',2''-terpyridine
n1ccc(cc1c2nc(cc(c2)CC)c3nccc(c3)CC)CC
InChI=1S/C21H23N3/c1-4-15-7-9-22-18(11-15)20-13-17(6-3)14-21(24-20)19-12-16(5-2)8-10-23-19/h7-14H,4-6H2,1-3H3
YOWBQVKUBSRDEP-UHFFFAOYSA-N
CSID:9407416, http://www.chemspider.com/Chemical-Structure.9407416.html (accessed 17:29, Jul 24, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.89 (Adapted Stein & Brown method) Melting Pt (deg C): 198.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-009 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 0.4532 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043147 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-013 atm-m3/mole Group Method: 2.18E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.304E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -11.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2967 Biowin2 (Non-Linear Model) : 0.0092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6306 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1279 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4328 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3918 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): 2.21E-005 Pa (1.66E-007 mm Hg) Log Koa (Koawin est ): 16.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 3.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.916 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2730 E-12 cm3/molecule-sec Half-Life = 1.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.842 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.744E+004 Log Koc: 4.759 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 = 3.204 (BCF = 1601) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 2.18E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.785E+009 hours (1.994E+008 days) Half-Life from Model Lake : 5.22E+010 hours (2.175E+009 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 2.46e-006 27.7 1000 Water 2.78 4.32e+003 1000 Soil 81.5 8.64e+003 1000 Sediment 15.8 3.89e+004 0 Persistence Time: 9.65e+003 hr
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