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4-(4-Fluorobenzoyl)-1-(3-phenoxybenzyl)piperazin-1-ium
O=C(c1ccc(F)cc1)N4CC[NH+](Cc3cccc(Oc2ccccc2)c3)CC4
InChI=1S/C24H23FN2O2/c25-21-11-9-20(10-12-21)24(28)27-15-13-26(14-16-27)18-19-5-4-8-23(17-19)29-22-6-2-1-3-7-22/h1-12,17H,13-16,18H2/p+1
SNECMCVCGFRWFR-UHFFFAOYSA-O
CSID:5351429, http://www.chemspider.com/Chemical-Structure.5351429.html (accessed 22:05, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.55 (Adapted Stein & Brown method) Melting Pt (deg C): 217.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-010 (Modified Grain method) Subcooled liquid VP: 1.48E-008 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): 0.7796 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.633E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -12.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0166 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5842 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0650 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1384 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): 1.97E-006 Pa (1.48E-008 mm Hg) Log Koa (Koawin est ): 16.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52 Octanol/air (Koa) model: 1.79E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.8479 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.918 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.939E+005 Log Koc: 5.694 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 = 2.594 (BCF = 392.5) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 6.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.813E+011 hours (7.556E+009 days) Half-Life from Model Lake : 1.978E+012 hours (8.242E+010 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 9.03e-007 1.84 1000 Water 3.79 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.35 3.89e+004 0 Persistence Time: 8.35e+003 hr
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