Try beta.chemspider
4,4',4''-Trimethyl-2,2':6',2''-terpyridine
Cc1ccnc(c1)c2cc(cc(n2)c3cc(ccn3)C)C
InChI=1S/C18H17N3/c1-12-4-6-19-15(8-12)17-10-14(3)11-18(21-17)16-9-13(2)5-7-20-16/h4-11H,1-3H3
VEOPFEPGENIUIA-UHFFFAOYSA-N
CSID:541953, http://www.chemspider.com/Chemical-Structure.541953.html (accessed 01:48, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.08 (Adapted Stein & Brown method) Melting Pt (deg C): 181.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-008 (Modified Grain method) Subcooled liquid VP: 1.22E-006 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): 14.43 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5284 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.57E-014 atm-m3/mole Group Method: 5.87E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.106E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -11.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3168 Biowin2 (Non-Linear Model) : 0.0166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7236 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1887 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0174 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8805 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): 0.000163 Pa (1.22E-006 mm Hg) Log Koa (Koawin est ): 15.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0184 Octanol/air (Koa) model: 250 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.4 Mackay model : 0.596 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.6792 E-12 cm3/molecule-sec Half-Life = 1.601 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.217 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7962 Log Koc: 3.901 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 = 2.070 (BCF = 117.5) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 5.87E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.655E+010 hours (6.896E+008 days) Half-Life from Model Lake : 1.806E+011 hours (7.523E+009 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 1.97e-007 38.4 1000 Water 4.6 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.661 3.89e+004 0 Persistence Time: 7.72e+003 hr
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