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2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethyl 4-bromobenzoate
CC1(CC2CC(C1)(CN2C(=O)COC(=O)c3ccc(cc3)Br)C)C
InChI=1S/C19H24BrNO3/c1-18(2)8-15-9-19(3,11-18)12-21(15)16(22)10-24-17(23)13-4-6-14(20)7-5-13/h4-7,15H,8-12H2,1-3H3
DHNKYGVTYVKFKY-UHFFFAOYSA-N
CSID:2579490, http://www.chemspider.com/Chemical-Structure.2579490.html (accessed 08:02, Apr 23, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.35 (Adapted Stein & Brown method) Melting Pt (deg C): 184.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-008 (Modified Grain method) Subcooled liquid VP: 9.02E-007 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): 0.1903 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.344E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -8.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4660 Biowin2 (Non-Linear Model) : 0.2801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8536 (months ) Biowin4 (Primary Survey Model) : 3.2528 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4863 Biowin6 (MITI Non-Linear Model): 0.1915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2635 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): 0.00012 Pa (9.02E-007 mm Hg) Log Koa (Koawin est ): 13.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0249 Octanol/air (Koa) model: 4.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.474 Mackay model : 0.666 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4659 E-12 cm3/molecule-sec Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.713 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.572E+004 Log Koc: 4.196 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.962E-001 L/mol-sec Kb Half-Life at pH 8: 27.082 days Kb Half-Life at pH 7: 270.821 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.125 (BCF = 1332) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 1.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.676E+006 hours (3.615E+005 days) Half-Life from Model Lake : 9.465E+007 hours (3.944E+006 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 0.00116 11.4 1000 Water 6.29 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 18 1.3e+004 0 Persistence Time: 3.46e+003 hr
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