Try beta.chemspider
1-[3-(4-Fluorophenoxy)propyl]piperazine
c1cc(ccc1OCCCN2CCNCC2)F
InChI=1S/C13H19FN2O/c14-12-2-4-13(5-3-12)17-11-1-8-16-9-6-15-7-10-16/h2-5,15H,1,6-11H2
KUBAKABDMNMEGZ-UHFFFAOYSA-N
CSID:1449213, http://www.chemspider.com/Chemical-Structure.1449213.html (accessed 23:03, Jul 6, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.65 (Adapted Stein & Brown method) Melting Pt (deg C): 112.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-005 (Modified Grain method) Subcooled liquid VP: 0.000421 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): 7553 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-011 atm-m3/mole Group Method: 4.35E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.424E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -8.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0954 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9771 (months ) Biowin4 (Primary Survey Model) : 3.3498 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4243 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6673 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): 0.0561 Pa (0.000421 mm Hg) Log Koa (Koawin est ): 10.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.34E-005 Octanol/air (Koa) model: 0.00966 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00193 Mackay model : 0.00426 Octanol/air (Koa) model: 0.436 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.7072 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00309 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6247 Log Koc: 3.796 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 = 0.714 (BCF = 5.175) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 4.35E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.078E+007 hours (8.657E+005 days) Half-Life from Model Lake : 2.267E+008 hours (9.444E+006 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.000339 1.28 1000 Water 26.8 1.44e+003 1000 Soil 73.1 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight