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1-(3-Chlorobenzyl)-4-(4-ethylbenzyl)piperazine
CCc1ccc(cc1)CN2CCN(CC2)Cc3cccc(c3)Cl
InChI=1S/C20H25ClN2/c1-2-17-6-8-18(9-7-17)15-22-10-12-23(13-11-22)16-19-4-3-5-20(21)14-19/h3-9,14H,2,10-13,15-16H2,1H3
BBSAOKHEUQSRKK-UHFFFAOYSA-N
CSID:1621517, http://www.chemspider.com/Chemical-Structure.1621517.html (accessed 06:50, Jun 5, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.82 (Adapted Stein & Brown method) Melting Pt (deg C): 165.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-007 (Modified Grain method) Subcooled liquid VP: 3.05E-006 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): 7.839 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.073E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -8.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0527 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6813 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5634 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4518 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1754 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): 0.000407 Pa (3.05E-006 mm Hg) Log Koa (Koawin est ): 13.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00738 Octanol/air (Koa) model: 4.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.21 Mackay model : 0.371 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.5209 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.024E+005 Log Koc: 5.847 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 = 2.936 (BCF = 862.7) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 7.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.416E+007 hours (5.899E+005 days) Half-Life from Model Lake : 1.544E+008 hours (6.435E+006 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.000152 1.27 1000 Water 3.34 4.32e+003 1000 Soil 88.1 8.64e+003 1000 Sediment 8.59 3.89e+004 0 Persistence Time: 8.81e+003 hr
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