Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2R)-N-Benzyl-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)oxy]-N-methyl-1-propanaminium
O=C(O[C@H](C)C[NH+](Cc1ccccc1)C)c2ccc3OCCOc3c2
InChI=1S/C20H23NO4/c1-15(13-21(2)14-16-6-4-3-5-7-16)25-20(22)17-8-9-18-19(12-17)24-11-10-23-18/h3-9,12,15H,10-11,13-14H2,1-2H3/p+1/t15-/m1/s1
BNTKRJCIBNPWLH-OAHLLOKOSA-O
CSID:5336544, http://www.chemspider.com/Chemical-Structure.5336544.html (accessed 22:48, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.39 (Adapted Stein & Brown method) Melting Pt (deg C): 158.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.64E-008 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 1197 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3614.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.243E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -9.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0127 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3348 (weeks-months) Biowin4 (Primary Survey Model) : 3.2815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0013 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6073 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): 0.000265 Pa (1.99E-006 mm Hg) Log Koa (Koawin est ): 11.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0113 Octanol/air (Koa) model: 0.0365 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.29 Mackay model : 0.475 Octanol/air (Koa) model: 0.745 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.8399 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.388 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434.1 Log Koc: 2.638 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.899 (BCF = 7.929) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 1.98E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.464E+007 hours (2.277E+006 days) Half-Life from Model Lake : 5.96E+008 hours (2.483E+007 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.000276 0.754 1000 Water 21.7 900 1000 Soil 78.2 1.8e+003 1000 Sediment 0.0923 8.1e+003 0 Persistence Time: 1.45e+003 hr
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