Try beta.chemspider
2-(3-Isoquinolinyl)quinoline
c1ccc2c(c1)ccc(n2)c3cc4ccccc4cn3
InChI=1S/C18H12N2/c1-2-7-15-12-19-18(11-14(15)6-1)17-10-9-13-5-3-4-8-16(13)20-17/h1-12H
CPSOVHYBPNJBNO-UHFFFAOYSA-N
CSID:539374, http://www.chemspider.com/Chemical-Structure.539374.html (accessed 20:23, Jul 28, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.41 (Adapted Stein & Brown method) Melting Pt (deg C): 174.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-008 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.5819 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0579 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.75E-012 atm-m3/mole Group Method: 9.52E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.646E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -9.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6255 Biowin2 (Non-Linear Model) : 0.3473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6328 (weeks-months) Biowin4 (Primary Survey Model) : 3.4779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0482 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3091 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): 0.000135 Pa (1.01E-006 mm Hg) Log Koa (Koawin est ): 13.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0223 Octanol/air (Koa) model: 10.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.446 Mackay model : 0.641 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9185 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.707E+005 Log Koc: 5.887 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 = 2.423 (BCF = 265) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 9.52E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.846E+007 hours (4.102E+006 days) Half-Life from Model Lake : 1.074E+009 hours (4.475E+007 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.00014 7.35 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.95 8.1e+003 0 Persistence Time: 1.9e+003 hr
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