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1-(3,4-Dimethoxybenzyl)-4-(2-methoxybenzyl)piperazine
COc1ccccc1CN2CCN(CC2)Cc3ccc(c(c3)OC)OC
InChI=1S/C21H28N2O3/c1-24-19-7-5-4-6-18(19)16-23-12-10-22(11-13-23)15-17-8-9-20(25-2)21(14-17)26-3/h4-9,14H,10-13,15-16H2,1-3H3
FDJHXWQUCFPYEB-UHFFFAOYSA-N
CSID:958396, http://www.chemspider.com/Chemical-Structure.958396.html (accessed 13:03, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.89 (Adapted Stein & Brown method) Melting Pt (deg C): 187.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-008 (Modified Grain method) Subcooled liquid VP: 5.87E-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): 251 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.618 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.168E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -12.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5631 Biowin2 (Non-Linear Model) : 0.5612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7275 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9888 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0939 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1810 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): 7.83E-005 Pa (5.87E-007 mm Hg) Log Koa (Koawin est ): 14.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0383 Octanol/air (Koa) model: 242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.581 Mackay model : 0.754 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.0171 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.841 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.29E+005 Log Koc: 5.360 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 = 1.429 (BCF = 26.85) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 1.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.73E+010 hours (3.221E+009 days) Half-Life from Model Lake : 8.433E+011 hours (3.514E+010 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 9.95e-008 0.961 1000 Water 8.84 4.32e+003 1000 Soil 91 8.64e+003 1000 Sediment 0.139 3.89e+004 0 Persistence Time: 5.69e+003 hr
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