Try beta.chemspider
N-(2-Aminobenzyl)-1-benzyl-4-piperidinamine
c1ccc(cc1)CN2CCC(CC2)NCc3ccccc3N
InChI=1S/C19H25N3/c20-19-9-5-4-8-17(19)14-21-18-10-12-22(13-11-18)15-16-6-2-1-3-7-16/h1-9,18,21H,10-15,20H2
LKCLUVMTZWCXTC-UHFFFAOYSA-N
CSID:13509415, http://www.chemspider.com/Chemical-Structure.13509415.html (accessed 20:29, May 17, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.87 (Adapted Stein & Brown method) Melting Pt (deg C): 174.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-008 (Modified Grain method) Subcooled liquid VP: 1.16E-006 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): 519.8 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3357.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.453E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -12.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4498 Biowin2 (Non-Linear Model) : 0.0826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2030 (months ) Biowin4 (Primary Survey Model) : 3.0733 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3221 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4353 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): 0.000155 Pa (1.16E-006 mm Hg) Log Koa (Koawin est ): 14.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0194 Octanol/air (Koa) model: 202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.412 Mackay model : 0.608 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.8548 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.067 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.399E+004 Log Koc: 4.973 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 = 1.471 (BCF = 29.58) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 1.96E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.134E+010 hours (2.139E+009 days) Half-Life from Model Lake : 5.601E+011 hours (2.334E+010 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 1.97e-007 0.769 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.194 1.3e+004 0 Persistence Time: 2.59e+003 hr
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