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4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-1-(3-phenylpropyl)piperidine
c1ccc(cc1)CCCN2CCC(CC2)CCOC(c3ccc(cc3)F)c4ccc(cc4)F
InChI=1S/C29H33F2NO/c30-27-12-8-25(9-13-27)29(26-10-14-28(31)15-11-26)33-22-18-24-16-20-32(21-17-24)19-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,24,29H,4,7,16-22H2
QWAAKIRPIKMRGP-UHFFFAOYSA-N
CSID:2291497, http://www.chemspider.com/Chemical-Structure.2291497.html (accessed 00:48, May 10, 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) = 7.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.89 (Adapted Stein & Brown method) Melting Pt (deg C): 210.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-010 (Modified Grain method) Subcooled liquid VP: 2.61E-008 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): 0.002359 log Kow used: 7.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.072E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.98 (KowWin est) Log Kaw used: -7.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4563 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0754 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8646 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3436 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9438 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): 3.48E-006 Pa (2.61E-008 mm Hg) Log Koa (Koawin est ): 15.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.862 Octanol/air (Koa) model: 585 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.6362 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.913 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.839E+007 Log Koc: 7.584 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 = 3.473 (BCF = 2975) log Kow used: 7.98 (estimated) Volatilization from Water: Henry LC: 9.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.265E+006 hours (5.273E+004 days) Half-Life from Model Lake : 1.381E+007 hours (5.752E+005 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00624 1.83 1000 Water 0.724 4.32e+003 1000 Soil 42.3 8.64e+003 1000 Sediment 57 3.89e+004 0 Persistence Time: 1.13e+004 hr
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