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1-[6-(2,4-Dichlorophenoxy)hexyl]pyrrolidine
c1cc(c(cc1Cl)Cl)OCCCCCCN2CCCC2
InChI=1S/C16H23Cl2NO/c17-14-7-8-16(15(18)13-14)20-12-6-2-1-3-9-19-10-4-5-11-19/h7-8,13H,1-6,9-12H2
HXYIPDWUFLDHCK-UHFFFAOYSA-N
CSID:1548226, http://www.chemspider.com/Chemical-Structure.1548226.html (accessed 02:06, Jul 4, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.00 (Adapted Stein & Brown method) Melting Pt (deg C): 132.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-006 (Modified Grain method) Subcooled liquid VP: 3.73E-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): 0.9287 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-007 atm-m3/mole Group Method: 1.02E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.394E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -4.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1588 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7741 (months ) Biowin4 (Primary Survey Model) : 2.8499 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2940 Biowin6 (MITI Non-Linear Model): 0.0644 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4757 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): 0.00497 Pa (3.73E-005 mm Hg) Log Koa (Koawin est ): 10.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000603 Octanol/air (Koa) model: 0.0167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0213 Mackay model : 0.046 Octanol/air (Koa) model: 0.573 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.2693 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.175 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.225E+004 Log Koc: 4.794 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 = 3.839 (BCF = 6896) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 1.02E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1023 hours (42.61 days) Half-Life from Model Lake : 1.13E+004 hours (471 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.0302 2.35 1000 Water 3.42 1.44e+003 1000 Soil 39 2.88e+003 1000 Sediment 57.6 1.3e+004 0 Persistence Time: 3.59e+003 hr
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