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1-(4-Fluorobenzyl)-4-(3-methylbenzyl)piperazinediium
Cc1cccc(c1)C[NH+]2CC[NH+](CC2)Cc3ccc(cc3)F
InChI=1S/C19H23FN2/c1-16-3-2-4-18(13-16)15-22-11-9-21(10-12-22)14-17-5-7-19(20)8-6-17/h2-8,13H,9-12,14-15H2,1H3/p+2
BKCWZWZIJGMTBH-UHFFFAOYSA-P
CSID:3931505, http://www.chemspider.com/Chemical-Structure.3931505.html (accessed 22:26, Jun 26, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.85 (Adapted Stein & Brown method) Melting Pt (deg C): 141.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-006 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 74.57 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 169.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.687E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -8.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5604 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5483 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7861 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2532 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9436 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): 0.00257 Pa (1.93E-005 mm Hg) Log Koa (Koawin est ): 12.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00117 Octanol/air (Koa) model: 0.416 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0404 Mackay model : 0.0853 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.8687 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.635E+005 Log Koc: 5.561 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 = 2.216 (BCF = 164.3) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 8.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.136E+007 hours (4.735E+005 days) Half-Life from Model Lake : 1.24E+008 hours (5.165E+006 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.000159 1.24 1000 Water 4.33 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.05 3.89e+004 0 Persistence Time: 7.85e+003 hr
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