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1,4-Bis[2-(2-methoxyphenoxy)ethyl]piperazine
COc1ccccc1OCCN2CCN(CC2)CCOc3ccccc3OC
InChI=1S/C22H30N2O4/c1-25-19-7-3-5-9-21(19)27-17-15-23-11-13-24(14-12-23)16-18-28-22-10-6-4-8-20(22)26-2/h3-10H,11-18H2,1-2H3
VTQSTVYLYBKECZ-UHFFFAOYSA-N
CSID:957119, http://www.chemspider.com/Chemical-Structure.957119.html (accessed 22:46, Jun 15, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.55 (Adapted Stein & Brown method) Melting Pt (deg C): 198.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-009 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 483.6 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.464 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-015 atm-m3/mole Group Method: 8.48E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.335E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -13.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6807 Biowin2 (Non-Linear Model) : 0.8877 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6030 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0226 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5167 Biowin6 (MITI Non-Linear Model): 0.2048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9002 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): 2.01E-005 Pa (1.51E-007 mm Hg) Log Koa (Koawin est ): 15.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.149 Octanol/air (Koa) model: 817 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.843 Mackay model : 0.923 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.4166 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.701 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.467E+005 Log Koc: 5.928 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 = 1.007 (BCF = 10.16) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 8.48E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.357E+009 hours (5.656E+007 days) Half-Life from Model Lake : 1.481E+010 hours (6.17E+008 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 2.74e-005 0.89 1000 Water 17.8 4.32e+003 1000 Soil 82.1 8.64e+003 1000 Sediment 0.0979 3.89e+004 0 Persistence Time: 3.67e+003 hr
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