Try beta.chemspider
2-(4-Chlorophenyl)[1,2,4]triazolo[5,1-a]isoquinoline
c1ccc2c(c1)ccn3c2nc(n3)c4ccc(cc4)Cl
InChI=1S/C16H10ClN3/c17-13-7-5-12(6-8-13)15-18-16-14-4-2-1-3-11(14)9-10-20(16)19-15/h1-10H
DGWUVKLBXCWNTA-UHFFFAOYSA-N
CSID:62098, http://www.chemspider.com/Chemical-Structure.62098.html (accessed 22:45, May 2, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.76 (Adapted Stein & Brown method) Melting Pt (deg C): 184.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-009 (Modified Grain method) MP (exp database): 239 deg C Subcooled liquid VP: 8.82E-007 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): 0.1706 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46003 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.256E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -8.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4320 Biowin2 (Non-Linear Model) : 0.0484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3744 (weeks-months) Biowin4 (Primary Survey Model) : 3.2788 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0317 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5205 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): 0.000118 Pa (8.82E-007 mm Hg) Log Koa (Koawin est ): 13.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0255 Octanol/air (Koa) model: 3.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.48 Mackay model : 0.671 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5888 E-12 cm3/molecule-sec Half-Life = 1.010 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.121 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.909E+005 Log Koc: 5.839 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 = 2.784 (BCF = 608.5) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 5.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.916E+007 hours (7.985E+005 days) Half-Life from Model Lake : 2.091E+008 hours (8.71E+006 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.00227 24.2 1000 Water 9.94 900 1000 Soil 82.1 1.8e+003 1000 Sediment 7.98 8.1e+003 0 Persistence Time: 2e+003 hr
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