1-(3-Isoquinolinyl)-9H-beta-carboline
c1ccc2cnc(cc2c1)c3c4c(ccn3)c5ccccc5[nH]4
InChI=1S/C20H13N3/c1-2-6-14-12-22-18(11-13(14)5-1)20-19-16(9-10-21-20)15-7-3-4-8-17(15)23-19/h1-12,23H
XCVKCPXFKRDYKB-UHFFFAOYSA-N
CSID:111528, http://www.chemspider.com/Chemical-Structure.111528.html (accessed 14:03, Mar 29, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.26 (Adapted Stein & Brown method) Melting Pt (deg C): 211.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-010 (Modified Grain method) Subcooled liquid VP: 3.04E-008 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): 0.3769 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.98607 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.238E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -12.716 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2186 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1974 (months ) Biowin4 (Primary Survey Model) : 3.2945 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2591 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0542 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): 4.05E-006 Pa (3.04E-008 mm Hg) Log Koa (Koawin est ): 16.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.74 Octanol/air (Koa) model: 1.34E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.6581 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.960 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.08E+005 Log Koc: 5.907 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 = 2.393 (BCF = 247) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 4.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.141E+011 hours (8.92E+009 days) Half-Life from Model Lake : 2.335E+012 hours (9.731E+010 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 9.13e-007 1.92 1000 Water 8.46 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.93e+003 hr
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