Try beta.chemspider
1-[2-(3,4-Dichlorophenyl)ethyl]-3-(1-pyrrolidinyl)piperidine
c1cc(c(cc1CCN2CCCC(C2)N3CCCC3)Cl)Cl
InChI=1S/C17H24Cl2N2/c18-16-6-5-14(12-17(16)19)7-11-20-8-3-4-15(13-20)21-9-1-2-10-21/h5-6,12,15H,1-4,7-11,13H2
XZHUMOZFKIRLFW-UHFFFAOYSA-N
CSID:498774, http://www.chemspider.com/Chemical-Structure.498774.html (accessed 07:45, Jun 9, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.28 (Adapted Stein & Brown method) Melting Pt (deg C): 149.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-007 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 8.921 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.54E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.572E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -7.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1290 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4782 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4003 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2303 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4209 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): 0.0018 Pa (1.35E-005 mm Hg) Log Koa (Koawin est ): 12.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00167 Octanol/air (Koa) model: 0.329 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0568 Mackay model : 0.118 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.8021 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.054E+005 Log Koc: 5.313 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 = 2.894 (BCF = 783) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 8.54E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.24E+006 hours (5.168E+004 days) Half-Life from Model Lake : 1.353E+007 hours (5.638E+005 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.00126 1.21 1000 Water 3.6 4.32e+003 1000 Soil 88.2 8.64e+003 1000 Sediment 8.23 3.89e+004 0 Persistence Time: 8.13e+003 hr
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