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1-[(2-Chloro-3-quinolinyl)methyl]-4-phenylpiperazin-1-ium
Clc1nc4c(cc1C[NH+]3CCN(c2ccccc2)CC3)cccc4
InChI=1S/C20H20ClN3/c21-20-17(14-16-6-4-5-9-19(16)22-20)15-23-10-12-24(13-11-23)18-7-2-1-3-8-18/h1-9,14H,10-13,15H2/p+1
JTFDHPVAPKNGFZ-UHFFFAOYSA-O
CSID:7632148, http://www.chemspider.com/Chemical-Structure.7632148.html (accessed 23:00, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.35 (Adapted Stein & Brown method) Melting Pt (deg C): 193.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-009 (Modified Grain method) Subcooled liquid VP: 2.88E-007 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): 34.8 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.221E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -9.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1219 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7584 (months ) Biowin4 (Primary Survey Model) : 2.6238 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3511 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9394 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): 3.84E-005 Pa (2.88E-007 mm Hg) Log Koa (Koawin est ): 13.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0781 Octanol/air (Koa) model: 3.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.738 Mackay model : 0.862 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.1241 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.196 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.132E+005 Log Koc: 5.496 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 = 2.304 (BCF = 201.3) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 1.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.968E+007 hours (3.737E+006 days) Half-Life from Model Lake : 9.783E+008 hours (4.076E+007 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.000277 0.94 1000 Water 8.67 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.03 1.3e+004 0 Persistence Time: 2.88e+003 hr
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