Try beta.chemspider
1-(3-Methoxybenzyl)-4-(1-naphthylmethyl)piperazine
COc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3cccc4
InChI=1S/C23H26N2O/c1-26-22-10-4-6-19(16-22)17-24-12-14-25(15-13-24)18-21-9-5-8-20-7-2-3-11-23(20)21/h2-11,16H,12-15,17-18H2,1H3
YVUAGUHPSNOCLJ-UHFFFAOYSA-N
CSID:2148889, http://www.chemspider.com/Chemical-Structure.2148889.html (accessed 14:00, Apr 24, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.48 (Adapted Stein & Brown method) Melting Pt (deg C): 198.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-009 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 14.21 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.154E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -10.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3040 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8658 (months ) Biowin4 (Primary Survey Model) : 2.8490 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2347 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7596 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): 2.03E-005 Pa (1.52E-007 mm Hg) Log Koa (Koawin est ): 15.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.148 Octanol/air (Koa) model: 300 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.842 Mackay model : 0.922 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.0451 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.667 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.118E+006 Log Koc: 6.049 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 = 2.608 (BCF = 405.4) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 3.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.731E+009 hours (1.138E+008 days) Half-Life from Model Lake : 2.98E+010 hours (1.242E+009 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 1.57e-005 0.856 1000 Water 8.06 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.98 1.3e+004 0 Persistence Time: 3.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight