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2-(3-Methoxyphenyl)-5,6-dihydro[1,2,4]triazolo[5,1-a]isoquinoline
COc1cccc(c1)c2nc-3n(n2)CCc4c3cccc4
InChI=1S/C17H15N3O/c1-21-14-7-4-6-13(11-14)16-18-17-15-8-3-2-5-12(15)9-10-20(17)19-16/h2-8,11H,9-10H2,1H3
OITUZFHSDXLWBR-UHFFFAOYSA-N
CSID:90747, http://www.chemspider.com/Chemical-Structure.90747.html (accessed 21:10, Apr 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.67 (Adapted Stein & Brown method) Melting Pt (deg C): 182.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-008 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 0.6913 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6316 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.335E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -6.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8021 Biowin2 (Non-Linear Model) : 0.8694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4533 (weeks-months) Biowin4 (Primary Survey Model) : 3.4562 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1125 Biowin6 (MITI Non-Linear Model): 0.0446 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0707 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): 0.000148 Pa (1.11E-006 mm Hg) Log Koa (Koawin est ): 10.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0203 Octanol/air (Koa) model: 0.00735 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.423 Mackay model : 0.619 Octanol/air (Koa) model: 0.37 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.7118 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.871 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.036E+005 Log Koc: 5.482 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 = 2.249 (BCF = 177.3) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 5.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.763E+005 hours (7346 days) Half-Life from Model Lake : 1.924E+006 hours (8.015E+004 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.0566 5.74 1000 Water 12.7 900 1000 Soil 85.3 1.8e+003 1000 Sediment 2 8.1e+003 0 Persistence Time: 1.59e+003 hr
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