- Charge
- 1 of 1 defined stereocentres
1-{(2R)-2-[(1-Benzofuran-2-ylcarbonyl)oxy]propyl}piperidinium
O=C(O[C@H](C)C[NH+]1CCCCC1)c3oc2ccccc2c3
InChI=1S/C17H21NO3/c1-13(12-18-9-5-2-6-10-18)20-17(19)16-11-14-7-3-4-8-15(14)21-16/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3/p+1/t13-/m1/s1
OWDXBQVUGZSYIG-CYBMUJFWSA-O
CSID:5322345, http://www.chemspider.com/Chemical-Structure.5322345.html (accessed 15:38, Mar 29, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.95 (Adapted Stein & Brown method) Melting Pt (deg C): 137.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-006 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 124.3 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 250.7 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 : 3.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.806E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -6.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5797 Biowin2 (Non-Linear Model) : 0.6867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4495 (weeks-months) Biowin4 (Primary Survey Model) : 3.3741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2550 Biowin6 (MITI Non-Linear Model): 0.1160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3636 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): 0.00287 Pa (2.15E-005 mm Hg) Log Koa (Koawin est ): 10.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00105 Octanol/air (Koa) model: 0.00783 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0364 Mackay model : 0.0773 Octanol/air (Koa) model: 0.385 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.2788 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.378E+004 Log Koc: 4.376 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.073 (BCF = 118.4) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 3.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.254E+005 hours (1.356E+004 days) Half-Life from Model Lake : 3.55E+006 hours (1.479E+005 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 0.0181 1.83 1000 Water 12.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 1.19 8.1e+003 0 Persistence Time: 1.59e+003 hr
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