Dimethyl 2,2'-[1,4-phenylenebis(carbonylimino)]diacetate
COC(=O)CNC(=O)c1ccc(cc1)C(=O)NCC(=O)OC
InChI=1S/C14H16N2O6/c1-21-11(17)7-15-13(19)9-3-5-10(6-4-9)14(20)16-8-12(18)22-2/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,20)
SMNBTZCWMRDABM-UHFFFAOYSA-N
CSID:582348, http://www.chemspider.com/Chemical-Structure.582348.html (accessed 13:26, Apr 18, 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) = -0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.37 (Adapted Stein & Brown method) Melting Pt (deg C): 216.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-010 (Modified Grain method) Subcooled liquid VP: 1.79E-008 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): 1448 log Kow used: -0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7033e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.594E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.50 (KowWin est) Log Kaw used: -12.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3694 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6899 (weeks-months) Biowin4 (Primary Survey Model) : 4.2717 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8682 Biowin6 (MITI Non-Linear Model): 0.8413 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4448 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): 2.39E-006 Pa (1.79E-008 mm Hg) Log Koa (Koawin est ): 11.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26 Octanol/air (Koa) model: 0.121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.906 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.5586 E-12 cm3/molecule-sec Half-Life = 0.735 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.816 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (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 : 4.434E-001 L/mol-sec Kb Half-Life at pH 8: 18.091 days Kb Half-Life at pH 7: 180.906 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.50 (estimated) Volatilization from Water: Henry LC: 1.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.548E+010 hours (2.728E+009 days) Half-Life from Model Lake : 7.143E+011 hours (2.976E+010 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 1.58e-005 17.6 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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