2-Oxo-2-[(propylcarbamoyl)amino]ethyl (4-methoxyphenoxy)acetate
O=C(NCCC)NC(=O)COC(=O)COc1ccc(OC)cc1
InChI=1S/C15H20N2O6/c1-3-8-16-15(20)17-13(18)9-23-14(19)10-22-12-6-4-11(21-2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H2,16,17,18,20)
NJLYIPXSEMVCTK-UHFFFAOYSA-N
CSID:6155006, http://www.chemspider.com/Chemical-Structure.6155006.html (accessed 01:26, Apr 20, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.68 (Adapted Stein & Brown method) Melting Pt (deg C): 228.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-011 (Modified Grain method) Subcooled liquid VP: 3.82E-009 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): 35.48 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.007E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -12.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0311 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5064 (weeks-months) Biowin4 (Primary Survey Model) : 3.7630 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7128 Biowin6 (MITI Non-Linear Model): 0.6204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9271 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): 5.09E-007 Pa (3.82E-009 mm Hg) Log Koa (Koawin est ): 15.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89 Octanol/air (Koa) model: 305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.3440 E-12 cm3/molecule-sec Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.230 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.6 Log Koc: 2.044 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.034E+001 L/mol-sec Kb Half-Life at pH 8: 18.625 hours Kb Half-Life at pH 7: 7.760 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.460 (BCF = 28.85) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 1.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.303E+010 hours (3.459E+009 days) Half-Life from Model Lake : 9.057E+011 hours (3.774E+010 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 3.5e-005 8.46 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.207 8.1e+003 0 Persistence Time: 1.74e+003 hr
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