Try beta.chemspider
2-(4-Biphenylyl)[1,2,4]triazolo[5,1-a]isoquinoline
c1ccc(cc1)c2ccc(cc2)c3nc4c5ccccc5ccn4n3
InChI=1S/C22H15N3/c1-2-6-16(7-3-1)17-10-12-19(13-11-17)21-23-22-20-9-5-4-8-18(20)14-15-25(22)24-21/h1-15H
AJOKAHRNFHBQIS-UHFFFAOYSA-N
CSID:140717, http://www.chemspider.com/Chemical-Structure.140717.html (accessed 13:25, Apr 23, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.30 (Adapted Stein & Brown method) Melting Pt (deg C): 221.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-011 (Modified Grain method) Subcooled liquid VP: 8.89E-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): 0.01079 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0098085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.751E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -9.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7226 Biowin2 (Non-Linear Model) : 0.5607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5110 (weeks-months) Biowin4 (Primary Survey Model) : 3.3889 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1207 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3772 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): 1.19E-006 Pa (8.89E-009 mm Hg) Log Koa (Koawin est ): 15.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53 Octanol/air (Koa) model: 495 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.8366 E-12 cm3/molecule-sec Half-Life = 0.568 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.814 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.611E+007 Log Koc: 7.207 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 = 3.646 (BCF = 4429) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 5.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.984E+008 hours (8.267E+006 days) Half-Life from Model Lake : 2.164E+009 hours (9.019E+007 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 0.00353 13.6 1000 Water 4.75 900 1000 Soil 55.9 1.8e+003 1000 Sediment 39.3 8.1e+003 0 Persistence Time: 2.92e+003 hr
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