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2-[4-(2-Furoyl)-1-piperazinyl]pyridinium
O=C(N2CCN(c1[nH+]cccc1)CC2)c3occc3
InChI=1S/C14H15N3O2/c18-14(12-4-3-11-19-12)17-9-7-16(8-10-17)13-5-1-2-6-15-13/h1-6,11H,7-10H2/p+1
VBQNUACMZREIDZ-UHFFFAOYSA-O
CSID:5664291, http://www.chemspider.com/Chemical-Structure.5664291.html (accessed 16:43, Apr 24, 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.71 (Adapted Stein & Brown method) Melting Pt (deg C): 157.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-007 (Modified Grain method) Subcooled liquid VP: 1.4E-005 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): 2894 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3877e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.194E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -12.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4754 Biowin2 (Non-Linear Model) : 0.1401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1074 (months ) Biowin4 (Primary Survey Model) : 3.3752 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0914 Biowin6 (MITI Non-Linear Model): 0.0285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3136 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): 0.00187 Pa (1.4E-005 mm Hg) Log Koa (Koawin est ): 13.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00161 Octanol/air (Koa) model: 6.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0549 Mackay model : 0.114 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.5177 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.161 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1311 Log Koc: 3.118 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 = 0.086 (BCF = 1.219) log Kow used: 1.02 (estimated) Volatilization from Water: Henry LC: 9.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.896E+010 hours (4.123E+009 days) Half-Life from Model Lake : 1.08E+012 hours (4.498E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.07e-007 2.32 1000 Water 43 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
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