3-(8-Azabicyclo[3.2.1]oct-3-yl)benzoic acid
c1cc(cc(c1)C(=O)O)C2CC3CCC(C2)N3
InChI=1S/C14H17NO2/c16-14(17)10-3-1-2-9(6-10)11-7-12-4-5-13(8-11)15-12/h1-3,6,11-13,15H,4-5,7-8H2,(H,16,17)
HRTCUJBTNCFSIO-UHFFFAOYSA-N
CSID:167451, http://www.chemspider.com/Chemical-Structure.167451.html (accessed 16:51, Mar 28, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.19 (Adapted Stein & Brown method) Melting Pt (deg C): 148.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-006 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 69.5 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 297.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.123E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -9.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0228 Biowin2 (Non-Linear Model) : 0.9788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7255 (weeks-months) Biowin4 (Primary Survey Model) : 3.4965 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5612 Biowin6 (MITI Non-Linear Model): 0.3633 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4147 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): 0.00283 Pa (2.12E-005 mm Hg) Log Koa (Koawin est ): 12.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00106 Octanol/air (Koa) model: 0.333 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0369 Mackay model : 0.0783 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2904 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 988 Log Koc: 2.995 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 = 0.500 (BCF = 3.162) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 2.17E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.103E+007 hours (1.71E+006 days) Half-Life from Model Lake : 4.476E+008 hours (1.865E+007 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.000173 5.1 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.342 8.1e+003 0 Persistence Time: 1.79e+003 hr
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