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- 1 of 1 defined stereocentres
1-{(2S)-2-Hydroxy-3-[2-methoxy-4-(methoxycarbonyl)phenoxy]propyl}pyrrolidinium
O=C(OC)c2ccc(OC[C@@H](O)C[NH+]1CCCC1)c(OC)c2
InChI=1S/C16H23NO5/c1-20-15-9-12(16(19)21-2)5-6-14(15)22-11-13(18)10-17-7-3-4-8-17/h5-6,9,13,18H,3-4,7-8,10-11H2,1-2H3/p+1/t13-/m0/s1
XIHIENKVMOJBBW-ZDUSSCGKSA-O
CSID:7790795, http://www.chemspider.com/Chemical-Structure.7790795.html (accessed 10:12, Apr 24, 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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.54 (Adapted Stein & Brown method) Melting Pt (deg C): 152.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.94E-009 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 1.564e+004 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38656 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 : 3.02E-015 atm-m3/mole Group Method: 2.62E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.546E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -12.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9917 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4447 (weeks-months) Biowin4 (Primary Survey Model) : 3.6260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7548 Biowin6 (MITI Non-Linear Model): 0.7222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6175 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): 1.59E-005 Pa (1.19E-007 mm Hg) Log Koa (Koawin est ): 13.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.189 Octanol/air (Koa) model: 19.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.872 Mackay model : 0.938 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.6120 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.8 Log Koc: 1.791 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.238E-002 L/mol-sec Kb Half-Life at pH 8: 358.494 days Kb Half-Life at pH 7: 9.815 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.99 (estimated) Volatilization from Water: Henry LC: 2.62E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.931E+010 hours (1.638E+009 days) Half-Life from Model Lake : 4.288E+011 hours (1.787E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 3.15e-006 2.2 1000 Water 40.8 900 1000 Soil 59.2 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.05e+003 hr
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