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Octahydro-2H-quinolizin-1-ylmethyl 3-bromobenzoate
c1cc(cc(c1)Br)C(=O)OCC2CCCN3C2CCCC3
InChI=1S/C17H22BrNO2/c18-15-7-3-5-13(11-15)17(20)21-12-14-6-4-10-19-9-2-1-8-16(14)19/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2
AGZJPXXQAWUYDC-UHFFFAOYSA-N
CSID:514858, http://www.chemspider.com/Chemical-Structure.514858.html (accessed 02:54, May 1, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.78 (Adapted Stein & Brown method) Melting Pt (deg C): 147.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-007 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 3.347 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.441 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.69E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.819E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -6.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4384 Biowin2 (Non-Linear Model) : 0.1400 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1701 (months ) Biowin4 (Primary Survey Model) : 3.1269 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3351 Biowin6 (MITI Non-Linear Model): 0.0972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1838 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): 0.00165 Pa (1.24E-005 mm Hg) Log Koa (Koawin est ): 11.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00181 Octanol/air (Koa) model: 0.0605 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0615 Mackay model : 0.127 Octanol/air (Koa) model: 0.829 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.4546 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.903 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.428E+004 Log Koc: 4.385 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.232E-001 L/mol-sec Kb Half-Life at pH 8: 65.130 days Kb Half-Life at pH 7: 1.783 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.142 (BCF = 1388) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 9.69E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.134E+005 hours (4725 days) Half-Life from Model Lake : 1.237E+006 hours (5.155E+004 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.0266 3.81 1000 Water 7.15 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 21.3 1.3e+004 0 Persistence Time: 2.9e+003 hr
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