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5-Ethynylisoquinoline
C#Cc1cccc2c1ccnc2
InChI=1S/C11H7N/c1-2-9-4-3-5-10-8-12-7-6-11(9)10/h1,3-8H
YBMNMHGMBRLEPL-UHFFFAOYSA-N
CSID:21379764, http://www.chemspider.com/Chemical-Structure.21379764.html (accessed 18:53, May 21, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.98 (Adapted Stein & Brown method) Melting Pt (deg C): 70.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00211 (Modified Grain method) Subcooled liquid VP: 0.00561 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): 643.3 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1442.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.611E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -5.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6746 Biowin2 (Non-Linear Model) : 0.6971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8607 (weeks ) Biowin4 (Primary Survey Model) : 3.6267 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3057 Biowin6 (MITI Non-Linear Model): 0.2358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2635 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): 0.748 Pa (0.00561 mm Hg) Log Koa (Koawin est ): 7.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.01E-006 Octanol/air (Koa) model: 1.02E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000145 Mackay model : 0.000321 Octanol/air (Koa) model: 0.000816 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4465 E-12 cm3/molecule-sec Half-Life = 0.934 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.213 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5870 Log Koc: 3.769 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 = 1.155 (BCF = 14.3) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 1.51E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4800 hours (200 days) Half-Life from Model Lake : 5.247E+004 hours (2186 days) Removal In Wastewater Treatment: Total removal: 2.87 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.07 21.8 1000 Water 24.4 360 1000 Soil 74.4 720 1000 Sediment 0.147 3.24e+003 0 Persistence Time: 533 hr
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