4-[2-(3,4-Dichlorophenoxy)ethyl]-1-pentylpiperidine
CCCCCN1CCC(CC1)CCOc2ccc(c(c2)Cl)Cl
InChI=1S/C18H27Cl2NO/c1-2-3-4-10-21-11-7-15(8-12-21)9-13-22-16-5-6-17(19)18(20)14-16/h5-6,14-15H,2-4,7-13H2,1H3
YZBWAGOXUQPJKK-UHFFFAOYSA-N
CSID:112481, http://www.chemspider.com/Chemical-Structure.112481.html (accessed 01:34, Sep 30, 2023)
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) = 6.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.91 (Adapted Stein & Brown method) Melting Pt (deg C): 145.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.03E-007 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 0.1058 log Kow used: 6.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.08916 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-007 atm-m3/mole Group Method: 2.45E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.010E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.80 (KowWin est) Log Kaw used: -4.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2539 Biowin2 (Non-Linear Model) : 0.0172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0105 (months ) Biowin4 (Primary Survey Model) : 3.0785 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2234 Biowin6 (MITI Non-Linear Model): 0.0267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8336 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): 0.00156 Pa (1.17E-005 mm Hg) Log Koa (Koawin est ): 11.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00192 Octanol/air (Koa) model: 0.0773 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.065 Mackay model : 0.133 Octanol/air (Koa) model: 0.861 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0758 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.034 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.948E+005 Log Koc: 5.290 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 = 4.538 (BCF = 3.454e+004) log Kow used: 6.80 (estimated) Volatilization from Water: Henry LC: 2.45E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 445.3 hours (18.56 days) Half-Life from Model Lake : 5014 hours (208.9 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.0213 2.07 1000 Water 1.68 1.44e+003 1000 Soil 31.1 2.88e+003 1000 Sediment 67.2 1.3e+004 0 Persistence Time: 4.49e+003 hr
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