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4-(4-Aminophenyl)piperazin-1-ium
c1cc(ccc1N)N2CC[NH2+]CC2
InChI=1S/C10H15N3/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2/p+1
VAVOYRCCWLRTMS-UHFFFAOYSA-O
CSID:3799735, http://www.chemspider.com/Chemical-Structure.3799735.html (accessed 22:42, Jun 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.86 (Adapted Stein & Brown method) Melting Pt (deg C): 117.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.57E-005 (Modified Grain method) Subcooled liquid VP: 0.000464 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): 1.685e+005 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3723e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.710E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -9.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3780 Biowin2 (Non-Linear Model) : 0.0739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4422 (weeks-months) Biowin4 (Primary Survey Model) : 3.2389 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0874 Biowin6 (MITI Non-Linear Model): 0.0289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2011 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): 0.0619 Pa (0.000464 mm Hg) Log Koa (Koawin est ): 10.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.85E-005 Octanol/air (Koa) model: 0.0064 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00175 Mackay model : 0.00386 Octanol/air (Koa) model: 0.339 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.7361 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.189 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 538.9 Log Koc: 2.732 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: 0.63 (estimated) Volatilization from Water: Henry LC: 4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.949E+008 hours (8.12E+006 days) Half-Life from Model Lake : 2.126E+009 hours (8.858E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.41e-005 0.84 1000 Water 43.7 900 1000 Soil 56.2 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.01e+003 hr
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