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5-Chloro-N-[4-(4-methyl-1-piperazinyl)phenyl]-1-naphthamide
CN1CCN(CC1)c2ccc(cc2)NC(=O)c3cccc4c3cccc4Cl
InChI=1S/C22H22ClN3O/c1-25-12-14-26(15-13-25)17-10-8-16(9-11-17)24-22(27)20-6-2-5-19-18(20)4-3-7-21(19)23/h2-11H,12-15H2,1H3,(H,24,27)
RFTXJKHVUUUZIE-UHFFFAOYSA-N
CSID:1086584, http://www.chemspider.com/Chemical-Structure.1086584.html (accessed 01:45, Apr 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.75 (Adapted Stein & Brown method) Melting Pt (deg C): 241.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-012 (Modified Grain method) Subcooled liquid VP: 7.25E-010 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): 0.8965 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.08E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.840E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -13.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1839 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5892 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7637 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2934 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7977 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): 9.67E-008 Pa (7.25E-010 mm Hg) Log Koa (Koawin est ): 18.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31 Octanol/air (Koa) model: 2.81E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.7344 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.964E+004 Log Koc: 4.998 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 = 2.598 (BCF = 396.1) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 4.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.797E+012 hours (1.165E+011 days) Half-Life from Model Lake : 3.051E+013 hours (1.271E+012 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 1.32e-006 1.33 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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