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4-(2,5-Dimethylphenyl)-1-(4-fluorobenzyl)piperazin-1-ium
Fc1ccc(cc1)C[NH+]3CCN(c2c(ccc(c2)C)C)CC3
InChI=1S/C19H23FN2/c1-15-3-4-16(2)19(13-15)22-11-9-21(10-12-22)14-17-5-7-18(20)8-6-17/h3-8,13H,9-12,14H2,1-2H3/p+1
LVZJEDRSILDYGW-UHFFFAOYSA-O
CSID:5316320, http://www.chemspider.com/Chemical-Structure.5316320.html (accessed 15:07, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.85 (Adapted Stein & Brown method) Melting Pt (deg C): 144.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-006 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 11.04 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.268E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -6.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5057 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4735 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7176 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1642 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2126 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): 0.00259 Pa (1.94E-005 mm Hg) Log Koa (Koawin est ): 11.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00116 Octanol/air (Koa) model: 0.121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0402 Mackay model : 0.0849 Octanol/air (Koa) model: 0.907 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.6943 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.241 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.399E+004 Log Koc: 4.869 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 = 2.964 (BCF = 920.1) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 2.85E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.549E+005 hours (1.479E+004 days) Half-Life from Model Lake : 3.872E+006 hours (1.613E+005 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.00282 0.808 1000 Water 3.98 4.32e+003 1000 Soil 84.8 8.64e+003 1000 Sediment 11.2 3.89e+004 0 Persistence Time: 7e+003 hr
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