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4-(4-Acetamidophenyl)-1-benzylpiperazin-1-ium
O=C(Nc1ccc(cc1)N2CC[NH+](CC2)Cc3ccccc3)C
InChI=1S/C19H23N3O/c1-16(23)20-18-7-9-19(10-8-18)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,23)/p+1
IRDOUSKKLZRXNR-UHFFFAOYSA-O
CSID:5329102, http://www.chemspider.com/Chemical-Structure.5329102.html (accessed 05:31, Jun 1, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.76 (Adapted Stein & Brown method) Melting Pt (deg C): 205.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.77E-010 (Modified Grain method) Subcooled liquid VP: 7.05E-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): 69.07 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 246.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.169E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -13.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5280 Biowin2 (Non-Linear Model) : 0.2074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9736 (months ) Biowin4 (Primary Survey Model) : 3.0356 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1538 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0892 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): 9.4E-006 Pa (7.05E-008 mm Hg) Log Koa (Koawin est ): 15.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.319 Octanol/air (Koa) model: 971 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.0349 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.351E+004 Log Koc: 4.371 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 = 1.279 (BCF = 19) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 2.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.478E+011 hours (1.866E+010 days) Half-Life from Model Lake : 4.885E+012 hours (2.035E+011 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 2.33e-007 1.29 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.42e+003 hr
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