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6-(3-Phenyl-1-piperazinyl)nicotinic acid
c1ccc(cc1)C2CN(CCN2)c3ccc(cn3)C(=O)O
InChI=1S/C16H17N3O2/c20-16(21)13-6-7-15(18-10-13)19-9-8-17-14(11-19)12-4-2-1-3-5-12/h1-7,10,14,17H,8-9,11H2,(H,20,21)
XQZPMWAWYUHYSA-UHFFFAOYSA-N
CSID:2052278, http://www.chemspider.com/Chemical-Structure.2052278.html (accessed 11:23, May 15, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.98 (Adapted Stein & Brown method) Melting Pt (deg C): 191.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-009 (Modified Grain method) Subcooled liquid VP: 3.91E-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): 109.4 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1831.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.416E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -15.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7116 Biowin2 (Non-Linear Model) : 0.6120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2384 (months ) Biowin4 (Primary Survey Model) : 3.1881 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2763 Biowin6 (MITI Non-Linear Model): 0.0542 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0271 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): 5.21E-005 Pa (3.91E-007 mm Hg) Log Koa (Koawin est ): 17.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0575 Octanol/air (Koa) model: 8.05E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.675 Mackay model : 0.822 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.6869 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1101 Log Koc: 3.042 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 = 0.500 (BCF = 3.162) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 2.41E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.089E+013 hours (1.704E+012 days) Half-Life from Model Lake : 4.461E+014 hours (1.859E+013 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 5.38e-010 1.93 1000 Water 14.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 2.38e+003 hr
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