- Charge
2-[(2-Methoxybenzoyl)oxy]-N,N-dimethylethanaminium
C[NH+](C)CCOC(=O)c1ccccc1OC
InChI=1S/C12H17NO3/c1-13(2)8-9-16-12(14)10-6-4-5-7-11(10)15-3/h4-7H,8-9H2,1-3H3/p+1
OLIJYWAFUWTECE-UHFFFAOYSA-O
CSID:3627647, http://www.chemspider.com/Chemical-Structure.3627647.html (accessed 00:24, Apr 19, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.38 (Adapted Stein & Brown method) Melting Pt (deg C): 74.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000646 (Modified Grain method) Subcooled liquid VP: 0.00191 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): 1.431e+004 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9993.4 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 : 1.35E-009 atm-m3/mole Group Method: 7.22E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.326E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -7.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7421 Biowin2 (Non-Linear Model) : 0.9810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5331 (weeks-months) Biowin4 (Primary Survey Model) : 3.5437 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6350 Biowin6 (MITI Non-Linear Model): 0.6004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4574 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): 0.255 Pa (0.00191 mm Hg) Log Koa (Koawin est ): 8.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-005 Octanol/air (Koa) model: 0.000181 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000425 Mackay model : 0.000942 Octanol/air (Koa) model: 0.0143 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.8329 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.445 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000683 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 231.7 Log Koc: 2.365 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.004E-002 L/mol-sec Kb Half-Life at pH 8: 160.318 days Kb Half-Life at pH 7: 4.389 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.537 (BCF = 3.442) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 7.22E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.212E+005 hours (5049 days) Half-Life from Model Lake : 1.322E+006 hours (5.508E+004 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.0564 2.89 1000 Water 33.1 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0894 8.1e+003 0 Persistence Time: 1.02e+003 hr
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