Try beta.chemspider
Diethyl acetamido(2-oxopropyl)malonate
CCOC(=O)C(CC(=O)C)(C(=O)OCC)NC(=O)C
InChI=1S/C12H19NO6/c1-5-18-10(16)12(7-8(3)14,13-9(4)15)11(17)19-6-2/h5-7H2,1-4H3,(H,13,15)
XMVIMVJPURASOK-UHFFFAOYSA-N
CSID:3292599, http://www.chemspider.com/Chemical-Structure.3292599.html (accessed 13:15, May 5, 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) = -0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.47 (Adapted Stein & Brown method) Melting Pt (deg C): 131.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-006 (Modified Grain method) Subcooled liquid VP: 1.98E-005 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): 8.783e+004 log Kow used: -0.82 (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: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.960E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.82 (KowWin est) Log Kaw used: -12.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9989 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5868 (weeks-months) Biowin4 (Primary Survey Model) : 3.9411 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0485 Biowin6 (MITI Non-Linear Model): 0.9532 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3545 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): 0.00264 Pa (1.98E-005 mm Hg) Log Koa (Koawin est ): 11.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00114 Octanol/air (Koa) model: 0.208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0394 Mackay model : 0.0833 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8890 E-12 cm3/molecule-sec Half-Life = 1.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.979 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0614 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.169E-002 L/mol-sec Kb Half-Life at pH 8: 1.880 years Kb Half-Life at pH 7: 18.796 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.82 (estimated) Volatilization from Water: Henry LC: 4.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.215E+011 hours (9.229E+009 days) Half-Life from Model Lake : 2.416E+012 hours (1.007E+011 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 6.41e-008 26 1000 Water 46.4 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight