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N-Benzyl-1-(bicyclo[2.2.1]hept-2-yl)-N-ethyl-4-piperidinamine
CCN(Cc1ccccc1)C2CCN(CC2)C3CC4CCC3C4
InChI=1S/C21H32N2/c1-2-22(16-17-6-4-3-5-7-17)20-10-12-23(13-11-20)21-15-18-8-9-19(21)14-18/h3-7,18-21H,2,8-16H2,1H3
FIKCKIVWJDRGEG-UHFFFAOYSA-N
CSID:3075931, http://www.chemspider.com/Chemical-Structure.3075931.html (accessed 23:01, Apr 28, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.21 (Adapted Stein & Brown method) Melting Pt (deg C): 141.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-007 (Modified Grain method) Subcooled liquid VP: 1.28E-005 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): 7.041 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.832 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.993E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -7.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3163 Biowin2 (Non-Linear Model) : 0.0167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0210 (months ) Biowin4 (Primary Survey Model) : 2.8258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1444 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4358 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): 0.00171 Pa (1.28E-005 mm Hg) Log Koa (Koawin est ): 11.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00176 Octanol/air (Koa) model: 0.219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0597 Mackay model : 0.123 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.5931 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.604E+005 Log Koc: 5.205 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 = 3.065 (BCF = 1163) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 2.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.859E+005 hours (2.025E+004 days) Half-Life from Model Lake : 5.301E+006 hours (2.209E+005 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.00676 1.12 1000 Water 7.4 1.44e+003 1000 Soil 74.9 2.88e+003 1000 Sediment 17.7 1.3e+004 0 Persistence Time: 2.9e+003 hr
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