Try beta.chemspider
- Charge
1-Benzyl-4-(4-pyridinylmethyl)piperazinediium
c1ccc(cc1)C[NH+]2CC[NH+](CC2)Cc3ccncc3
InChI=1S/C17H21N3/c1-2-4-16(5-3-1)14-19-10-12-20(13-11-19)15-17-6-8-18-9-7-17/h1-9H,10-15H2/p+2
JUWZYKWEBWRTBB-UHFFFAOYSA-P
CSID:3774330, http://www.chemspider.com/Chemical-Structure.3774330.html (accessed 15:23, Jun 16, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.36 (Adapted Stein & Brown method) Melting Pt (deg C): 144.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-006 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 2.034e+005 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0726e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.473E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -11.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1833 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9065 (months ) Biowin4 (Primary Survey Model) : 2.8721 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2450 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8080 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): 0.00313 Pa (2.35E-005 mm Hg) Log Koa (Koawin est ): 12.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000957 Octanol/air (Koa) model: 2.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0334 Mackay model : 0.0711 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.8730 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.649 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0523 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.386E+005 Log Koc: 5.142 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 = 0.451 (BCF = 2.823) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 9.04E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.059E+010 hours (4.413E+008 days) Half-Life from Model Lake : 1.155E+011 hours (4.814E+009 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 8.64e-007 1.3 1000 Water 34.8 1.44e+003 1000 Soil 65.1 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight