8-Hydroxy-8-azabicyclo[3.2.1]oct-3-yl 3,4-dimethoxybenzoate
COc1c(cc(cc1)C(=O)O[C@H]2CC3N(C(C2)CC3)O)OC
InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3
QKXIPWXFQDIWOM-UHFFFAOYSA-N
CSID:391304, http://www.chemspider.com/Chemical-Structure.391304.html (accessed 14:10, Nov 30, 2023)
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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.61 (Adapted Stein & Brown method) Melting Pt (deg C): 182.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-011 (Modified Grain method) Subcooled liquid VP: 4.13E-009 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): 351 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 920.4 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 : 4.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -11.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0392 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5439 (weeks-months) Biowin4 (Primary Survey Model) : 3.7875 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6737 Biowin6 (MITI Non-Linear Model): 0.4259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5568 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): 5.51E-007 Pa (4.13E-009 mm Hg) Log Koa (Koawin est ): 13.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.45 Octanol/air (Koa) model: 7.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.8852 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.863 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2664 Log Koc: 3.426 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.798E-002 L/mol-sec Kb Half-Life at pH 8: 1.221 years Kb Half-Life at pH 7: 12.215 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.653 (BCF = 4.5) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 4.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.328E+010 hours (9.698E+008 days) Half-Life from Model Lake : 2.539E+011 hours (1.058E+010 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.000123 3.73 1000 Water 27.7 900 1000 Soil 72.2 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.3e+003 hr
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