Try beta.chemspider
1-(4-Methoxybenzyl)-4-(2,3,4-trimethoxybenzyl)piperazine
COc1ccc(cc1)CN2CCN(CC2)Cc3ccc(c(c3OC)OC)OC
InChI=1S/C22H30N2O4/c1-25-19-8-5-17(6-9-19)15-23-11-13-24(14-12-23)16-18-7-10-20(26-2)22(28-4)21(18)27-3/h5-10H,11-16H2,1-4H3
CWEFLULMJMEUQP-UHFFFAOYSA-N
CSID:1029131, http://www.chemspider.com/Chemical-Structure.1029131.html (accessed 16:04, Apr 23, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.54 (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): 214.1 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.641 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.273E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -13.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.091 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) : 0.1920 Biowin6 (MITI Non-Linear Model): 0.0286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9872 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 ): 16.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.149 Octanol/air (Koa) model: 3.03E+003 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 = 395.4269 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.475 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 : 7.315E+005 Log Koc: 5.864 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 = 1.326 (BCF = 21.17) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 8.46E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.361E+012 hours (5.669E+010 days) Half-Life from Model Lake : 1.484E+013 hours (6.184E+011 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 1.94e-008 0.649 1000 Water 10.4 4.32e+003 1000 Soil 89.5 8.64e+003 1000 Sediment 0.122 3.89e+004 0 Persistence Time: 5.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight