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1-(4-Ethylbenzyl)-4-(2-methoxybenzyl)piperazine
CCc1ccc(cc1)CN2CCN(CC2)Cc3ccccc3OC
InChI=1S/C21H28N2O/c1-3-18-8-10-19(11-9-18)16-22-12-14-23(15-13-22)17-20-6-4-5-7-21(20)24-2/h4-11H,3,12-17H2,1-2H3
ZUIVCYPWEZROSZ-UHFFFAOYSA-N
CSID:766425, http://www.chemspider.com/Chemical-Structure.766425.html (accessed 22:38, May 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.78 (Adapted Stein & Brown method) Melting Pt (deg C): 168.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-008 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 25.23 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.063 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.293E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -9.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3691 Biowin2 (Non-Linear Model) : 0.0385 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8396 (months ) Biowin4 (Primary Survey Model) : 2.8122 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2492 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6747 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): 0.000308 Pa (2.31E-006 mm Hg) Log Koa (Koawin est ): 13.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00974 Octanol/air (Koa) model: 14.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.26 Mackay model : 0.438 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.1409 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.151E+005 Log Koc: 5.498 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 = 2.502 (BCF = 317.6) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 5.99E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.761E+008 hours (7.336E+006 days) Half-Life from Model Lake : 1.921E+009 hours (8.003E+007 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 3.99e-005 1.14 1000 Water 8.28 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.66 1.3e+004 0 Persistence Time: 2.96e+003 hr
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