2-[(3-Methoxybenzyl)amino]-2-oxoethyl (6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetate
CC1CCCCC12C(=O)N(C(=O)N2)CC(=O)OCC(=O)NCc3cccc(c3)OC
InChI=1S/C21H27N3O6/c1-14-6-3-4-9-21(14)19(27)24(20(28)23-21)12-18(26)30-13-17(25)22-11-15-7-5-8-16(10-15)29-2/h5,7-8,10,14H,3-4,6,9,11-13H2,1-2H3,(H,22,25)(H,23,28)
KESARAVPAALVTO-UHFFFAOYSA-N
CSID:11819813, http://www.chemspider.com/Chemical-Structure.11819813.html (accessed 08:17, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.82 (Adapted Stein & Brown method) Melting Pt (deg C): 293.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.19E-016 (Modified Grain method) Subcooled liquid VP: 8.88E-013 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): 16.86 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.994E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -15.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8811 Biowin2 (Non-Linear Model) : 0.9876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0924 (months ) Biowin4 (Primary Survey Model) : 3.6035 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3716 Biowin6 (MITI Non-Linear Model): 0.0830 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6530 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): 1.18E-010 Pa (8.88E-013 mm Hg) Log Koa (Koawin est ): 18.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E+004 Octanol/air (Koa) model: 4.47E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.0942 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.491 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2429 Log Koc: 3.385 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.411E+000 L/mol-sec Kb Half-Life at pH 8: 5.684 days Kb Half-Life at pH 7: 56.844 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.239 (BCF = 17.34) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 4.45E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.688E+014 hours (1.12E+013 days) Half-Life from Model Lake : 2.933E+015 hours (1.222E+014 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 5.53e-005 2.98 1000 Water 14.4 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 0.129 1.3e+004 0 Persistence Time: 2.38e+003 hr
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