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Methyl 9-(2-methoxy-2-oxoethyl)-4-oxo-3,6-dioxa-5,9-diazaundecan-11-oate
O=C(OCC)NOCCN(CC(=O)OC)CC(=O)OC
InChI=1S/C11H20N2O7/c1-4-19-11(16)12-20-6-5-13(7-9(14)17-2)8-10(15)18-3/h4-8H2,1-3H3,(H,12,16)
MQOCOFLDBQIVRL-UHFFFAOYSA-N
CSID:8261238, http://www.chemspider.com/Chemical-Structure.8261238.html (accessed 22:15, Jun 15, 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) = -0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.47 (Adapted Stein & Brown method) Melting Pt (deg C): 54.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000148 (Modified Grain method) Subcooled liquid VP: 0.000276 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): 1.962e+004 log Kow used: -0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 5.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.901E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.54 (KowWin est) Log Kaw used: -11.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7515 Biowin2 (Non-Linear Model) : 0.9918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5789 (weeks-months) Biowin4 (Primary Survey Model) : 3.5960 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6935 Biowin6 (MITI Non-Linear Model): 0.5856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0038 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): 0.0368 Pa (0.000276 mm Hg) Log Koa (Koawin est ): 11.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15E-005 Octanol/air (Koa) model: 0.0346 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00294 Mackay model : 0.00648 Octanol/air (Koa) model: 0.735 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.0619 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.425 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00471 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.22 Log Koc: 1.674 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.252E+000 L/mol-sec Kb Half-Life at pH 8: 6.409 days Kb Half-Life at pH 7: 64.087 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.54 (estimated) Volatilization from Water: Henry LC: 5.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.998E+010 hours (8.325E+008 days) Half-Life from Model Lake : 2.18E+011 hours (9.082E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.03e-007 2.85 1000 Water 46.3 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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