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- Double-bond stereo
1-(3-Methylbenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine
Cc1cccc(c1)CN2CCN(CC2)C/C=C/c3ccccc3
InChI=1S/C21H26N2/c1-19-7-5-10-21(17-19)18-23-15-13-22(14-16-23)12-6-11-20-8-3-2-4-9-20/h2-11,17H,12-16,18H2,1H3/b11-6+
KXRADLKLVCTABH-IZZDOVSWSA-N
CSID:1151678, http://www.chemspider.com/Chemical-Structure.1151678.html (accessed 10:02, Jun 17, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.31 (Adapted Stein & Brown method) Melting Pt (deg C): 156.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-007 (Modified Grain method) Subcooled liquid VP: 3.72E-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): 21.95 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.474 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.55E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.086E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -8.644 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.994 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3739 Biowin2 (Non-Linear Model) : 0.0319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9595 (months ) Biowin4 (Primary Survey Model) : 2.7660 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1688 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9345 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): 0.000496 Pa (3.72E-006 mm Hg) Log Koa (Koawin est ): 12.994 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00605 Octanol/air (Koa) model: 2.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.179 Mackay model : 0.326 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 263.1262 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 270.7262 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.268 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.446 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.635E+005 Log Koc: 5.883 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 = 2.652 (BCF = 448.9) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 5.55E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.847E+007 hours (7.695E+005 days) Half-Life from Model Lake : 2.015E+008 hours (8.394E+006 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.000312 0.785 1000 Water 8.04 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.59 1.3e+004 0 Persistence Time: 3e+003 hr
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