- Charge
4-(4-Methylphenyl)piperazin-1-ium
c1cc(ccc1C)N2CC[NH2+]CC2
InChI=1S/C11H16N2/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3/p+1
ONEYFZXGNFNRJH-UHFFFAOYSA-O
CSID:5655637, http://www.chemspider.com/Chemical-Structure.5655637.html (accessed 02:24, Apr 18, 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) = 0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.43 (Adapted Stein & Brown method) Melting Pt (deg C): 179.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-008 (Modified Grain method) Subcooled liquid VP: 1.68E-006 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): 3.557e+004 log Kow used: 0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 506.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.56E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.741E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.24 (KowWin est) Log Kaw used: -13.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5126 Biowin2 (Non-Linear Model) : 0.2397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4778 (weeks-months) Biowin4 (Primary Survey Model) : 3.2354 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2439 Biowin6 (MITI Non-Linear Model): 0.1911 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9100 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): 0.000224 Pa (1.68E-006 mm Hg) Log Koa (Koawin est ): 13.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0134 Octanol/air (Koa) model: 10.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.326 Mackay model : 0.517 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.5274 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.422 (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: 0.24 (estimated) Volatilization from Water: Henry LC: 9.56E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.154E+011 hours (3.398E+010 days) Half-Life from Model Lake : 8.895E+012 hours (3.706E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.17e-008 1.15 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 988 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight