Try beta.chemspider
3-(4-Fluorophenyl)-8-azabicyclo[3.2.1]octane
c1cc(ccc1C2CC3CCC(C2)N3)F
InChI=1S/C13H16FN/c14-11-3-1-9(2-4-11)10-7-12-5-6-13(8-10)15-12/h1-4,10,12-13,15H,5-8H2
XNXGLTJWOZMRNZ-UHFFFAOYSA-N
CSID:13622423, http://www.chemspider.com/Chemical-Structure.13622423.html (accessed 06:19, Jun 14, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.66 (Adapted Stein & Brown method) Melting Pt (deg C): 81.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000925 (Modified Grain method) Subcooled liquid VP: 0.0032 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): 519 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.814E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -4.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0483 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2882 (weeks-months) Biowin4 (Primary Survey Model) : 3.5398 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2790 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1491 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): 0.427 Pa (0.0032 mm Hg) Log Koa (Koawin est ): 7.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E-006 Octanol/air (Koa) model: 1.2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000254 Mackay model : 0.000562 Octanol/air (Koa) model: 0.000956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4475 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.495 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000408 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.827E+004 Log Koc: 4.262 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 = 1.921 (BCF = 83.34) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 667.2 hours (27.8 days) Half-Life from Model Lake : 7399 hours (308.3 days) Removal In Wastewater Treatment: Total removal: 11.01 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.211 4.99 1000 Water 18.2 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.04 8.1e+003 0 Persistence Time: 1.06e+003 hr
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