6-Methyl-4-(1-piperazinyl)furo[3,2-c]pyridine
Cc1cc2c(cco2)c(n1)N3CCNCC3
InChI=1S/C12H15N3O/c1-9-8-11-10(2-7-16-11)12(14-9)15-5-3-13-4-6-15/h2,7-8,13H,3-6H2,1H3
AZFBLAIWASUAIF-UHFFFAOYSA-N
CSID:117853, http://www.chemspider.com/Chemical-Structure.117853.html (accessed 06:16, Apr 20, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.10 (Adapted Stein & Brown method) Melting Pt (deg C): 139.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.86E-006 (Modified Grain method) Subcooled liquid VP: 0.000111 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): 4318 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.204E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -10.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6473 Biowin2 (Non-Linear Model) : 0.3515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4138 (weeks-months) Biowin4 (Primary Survey Model) : 3.2210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1592 Biowin6 (MITI Non-Linear Model): 0.0371 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1996 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): 0.0148 Pa (0.000111 mm Hg) Log Koa (Koawin est ): 12.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000203 Octanol/air (Koa) model: 0.671 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00727 Mackay model : 0.016 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.8721 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.178 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.982E+004 Log Koc: 4.297 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 = 1.035 (BCF = 10.83) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 1.59E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.428E+008 hours (2.262E+007 days) Half-Life from Model Lake : 5.921E+009 hours (2.467E+008 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 1.42e-005 0.839 1000 Water 19 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.54e+003 hr
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