Try beta.chemspider
1-(4-Chlorobenzyl)-4-(2,3-dimethylphenyl)piperazine
Cc1cccc(c1C)N2CCN(CC2)Cc3ccc(cc3)Cl
InChI=1S/C19H23ClN2/c1-15-4-3-5-19(16(15)2)22-12-10-21(11-13-22)14-17-6-8-18(20)9-7-17/h3-9H,10-14H2,1-2H3
PZUBYCAMEWMBOU-UHFFFAOYSA-N
CSID:692967, http://www.chemspider.com/Chemical-Structure.692967.html (accessed 18:34, Apr 25, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.22 (Adapted Stein & Brown method) Melting Pt (deg C): 160.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-007 (Modified Grain method) Subcooled liquid VP: 5.87E-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): 3.691 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.705E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -7.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1140 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6375 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5151 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2244 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6148 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): 0.000783 Pa (5.87E-006 mm Hg) Log Koa (Koawin est ): 12.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00383 Octanol/air (Koa) model: 0.526 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.235 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.6943 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.241 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.553E+004 Log Koc: 4.878 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 = 3.306 (BCF = 2022) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 1.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.74E+005 hours (2.392E+004 days) Half-Life from Model Lake : 6.262E+006 hours (2.609E+005 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.00197 0.808 1000 Water 2.93 4.32e+003 1000 Soil 75.1 8.64e+003 1000 Sediment 22 3.89e+004 0 Persistence Time: 8.36e+003 hr
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