Try beta.chemspider
4'-(2,4-Dimethylphenyl)-2,2':6',2''-terpyridine
Cc1ccc(c(c1)C)c2cc(nc(c2)c3ccccn3)c4ccccn4
InChI=1S/C23H19N3/c1-16-9-10-19(17(2)13-16)18-14-22(20-7-3-5-11-24-20)26-23(15-18)21-8-4-6-12-25-21/h3-15H,1-2H3
AOIKEXZOZPOIBL-UHFFFAOYSA-N
CSID:15811744, http://www.chemspider.com/Chemical-Structure.15811744.html (accessed 17:03, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.72 (Adapted Stein & Brown method) Melting Pt (deg C): 222.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-011 (Modified Grain method) Subcooled liquid VP: 8.18E-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): 0.5708 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.66E-015 atm-m3/mole Group Method: 4.35E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.931E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -12.565 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2325 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6613 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2024 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7751 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): 1.09E-006 Pa (8.18E-009 mm Hg) Log Koa (Koawin est ): 17.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75 Octanol/air (Koa) model: 5.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.9908 E-12 cm3/molecule-sec Half-Life = 0.823 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.880 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.896E+005 Log Koc: 5.278 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 = 3.007 (BCF = 1016) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 4.35E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.472E+011 hours (1.03E+010 days) Half-Life from Model Lake : 2.697E+012 hours (1.124E+011 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 1.05e-006 19.8 1000 Water 3.2 4.32e+003 1000 Soil 86.7 8.64e+003 1000 Sediment 10.1 3.89e+004 0 Persistence Time: 9.05e+003 hr
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