Try beta.chemspider
1-(3-Phenylpropyl)-4-(1-pyrrolidinyl)piperidine
c1ccc(cc1)CCCN2CCC(CC2)N3CCCC3
InChI=1S/C18H28N2/c1-2-7-17(8-3-1)9-6-12-19-15-10-18(11-16-19)20-13-4-5-14-20/h1-3,7-8,18H,4-6,9-16H2
ZYRFBJKAZWWPCP-UHFFFAOYSA-N
CSID:3159356, http://www.chemspider.com/Chemical-Structure.3159356.html (accessed 05:22, May 22, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.50 (Adapted Stein & Brown method) Melting Pt (deg C): 127.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-006 (Modified Grain method) Subcooled liquid VP: 5.64E-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): 57.74 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 405.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.278E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -7.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3901 Biowin2 (Non-Linear Model) : 0.0507 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0347 (months ) Biowin4 (Primary Survey Model) : 2.8150 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0135 Biowin6 (MITI Non-Linear Model): 0.0194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5631 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): 0.00752 Pa (5.64E-005 mm Hg) Log Koa (Koawin est ): 11.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000399 Octanol/air (Koa) model: 0.0356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0142 Mackay model : 0.0309 Octanol/air (Koa) model: 0.74 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.0651 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0226 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.415E+005 Log Koc: 5.151 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 = 2.451 (BCF = 282.3) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 2.07E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.669E+005 hours (1.945E+004 days) Half-Life from Model Lake : 5.093E+006 hours (2.122E+005 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.00751 1.18 1000 Water 9.48 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 3.54 1.3e+004 0 Persistence Time: 2.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight