Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(2S)-N-Benzyl-2-{[(2R)-2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl]oxy}-N-methyl-1-propanaminium
O=C(O[C@@H](C)C[NH+](Cc1ccccc1)C)[C@@H]2Oc3c(OC2)cccc3
InChI=1S/C20H23NO4/c1-15(12-21(2)13-16-8-4-3-5-9-16)24-20(22)19-14-23-17-10-6-7-11-18(17)25-19/h3-11,15,19H,12-14H2,1-2H3/p+1/t15-,19+/m0/s1
DUNCTEIKAIXDHS-HNAYVOBHSA-O
CSID:5336545, http://www.chemspider.com/Chemical-Structure.5336545.html (accessed 23:37, Jul 6, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.44 (Adapted Stein & Brown method) Melting Pt (deg C): 160.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.71E-008 (Modified Grain method) Subcooled liquid VP: 1.88E-006 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): 101.4 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3629 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 : 9.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.416E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -9.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9458 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2359 (months ) Biowin4 (Primary Survey Model) : 3.4553 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3958 Biowin6 (MITI Non-Linear Model): 0.1616 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7385 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): 0.000251 Pa (1.88E-006 mm Hg) Log Koa (Koawin est ): 12.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 1.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.302 Mackay model : 0.489 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.5866 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.25E+004 Log Koc: 4.097 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.991E-002 L/mol-sec Kb Half-Life at pH 8: 89.224 days Kb Half-Life at pH 7: 2.443 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.866 (BCF = 73.4) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 9.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.095E+008 hours (4.562E+006 days) Half-Life from Model Lake : 1.194E+009 hours (4.977E+007 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 7.42e-005 2.04 1000 Water 9.57 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.537 1.3e+004 0 Persistence Time: 2.79e+003 hr
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