2-(3-Ethoxyphenyl)-5,6-dihydro[1,2,4]triazolo[5,1-a]isoquinoline
CCOc1cccc(c1)c2nc-3n(n2)CCc4c3cccc4
InChI=1S/C18H17N3O/c1-2-22-15-8-5-7-14(12-15)17-19-18-16-9-4-3-6-13(16)10-11-21(18)20-17/h3-9,12H,2,10-11H2,1H3
NZDDMKIDRQAGND-UHFFFAOYSA-N
CSID:106549, http://www.chemspider.com/Chemical-Structure.106549.html (accessed 13:27, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.27 (Adapted Stein & Brown method) Melting Pt (deg C): 187.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-008 (Modified Grain method) Subcooled liquid VP: 5.74E-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): 0.2186 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.982E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -6.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7954 Biowin2 (Non-Linear Model) : 0.8451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4223 (weeks-months) Biowin4 (Primary Survey Model) : 3.4360 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1202 Biowin6 (MITI Non-Linear Model): 0.0456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0447 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): 7.65E-005 Pa (5.74E-007 mm Hg) Log Koa (Koawin est ): 10.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0392 Octanol/air (Koa) model: 0.0171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.586 Mackay model : 0.758 Octanol/air (Koa) model: 0.578 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0556 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.564 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.672 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.6E+005 Log Koc: 5.748 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 = 2.627 (BCF = 423.5) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 7.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.362E+005 hours (5673 days) Half-Life from Model Lake : 1.485E+006 hours (6.19E+004 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.0782 5.13 1000 Water 12.6 900 1000 Soil 81 1.8e+003 1000 Sediment 6.27 8.1e+003 0 Persistence Time: 1.53e+003 hr
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