Try beta.chemspider
1-Benzyl-N-(2-chlorobenzyl)-3-(4-ethoxyphenyl)-4-piperidinamine
CCOc1ccc(cc1)C2CN(CCC2NCc3ccccc3Cl)Cc4ccccc4
InChI=1S/C27H31ClN2O/c1-2-31-24-14-12-22(13-15-24)25-20-30(19-21-8-4-3-5-9-21)17-16-27(25)29-18-23-10-6-7-11-26(23)28/h3-15,25,27,29H,2,16-20H2,1H3
SQZNHEUGRIBPCN-UHFFFAOYSA-N
CSID:4988756, http://www.chemspider.com/Chemical-Structure.4988756.html (accessed 18:23, May 16, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.04 (Adapted Stein & Brown method) Melting Pt (deg C): 225.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-011 (Modified Grain method) Subcooled liquid VP: 5.64E-009 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): 0.04467 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.164E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -10.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6213 Biowin2 (Non-Linear Model) : 0.1581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6899 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8235 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3250 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7784 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): 7.52E-007 Pa (5.64E-009 mm Hg) Log Koa (Koawin est ): 17.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.99 Octanol/air (Koa) model: 8.95E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.9512 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.539 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.847E+007 Log Koc: 7.454 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 = 4.372 (BCF = 2.356e+004) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 2.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.679E+009 hours (1.949E+008 days) Half-Life from Model Lake : 5.104E+010 hours (2.127E+009 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 5.76e-005 1.08 1000 Water 0.77 4.32e+003 1000 Soil 54.9 8.64e+003 1000 Sediment 44.4 3.89e+004 0 Persistence Time: 1.43e+004 hr
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