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2-(3-Isobutyl-2,4,5-trioxo-1-imidazolidinyl)-N-(isopropylcarbamoyl)acetamide
CC(C)CN1C(=O)C(=O)N(C1=O)CC(=O)NC(=O)NC(C)C
InChI=1S/C13H20N4O5/c1-7(2)5-16-10(19)11(20)17(13(16)22)6-9(18)15-12(21)14-8(3)4/h7-8H,5-6H2,1-4H3,(H2,14,15,18,21)
DBBHYLVLIKWNAD-UHFFFAOYSA-N
CSID:1915648, http://www.chemspider.com/Chemical-Structure.1915648.html (accessed 23:03, Jul 6, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.89 (Adapted Stein & Brown method) Melting Pt (deg C): 285.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-015 (Modified Grain method) Subcooled liquid VP: 2.5E-012 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): 524.6 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 388.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.546E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -19.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5989 Biowin2 (Non-Linear Model) : 0.1937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5090 (weeks-months) Biowin4 (Primary Survey Model) : 3.3971 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2179 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2381 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): 3.33E-010 Pa (2.5E-012 mm Hg) Log Koa (Koawin est ): 21.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E+003 Octanol/air (Koa) model: 3.6E+008 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 = 22.5915 E-12 cm3/molecule-sec Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.681 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.469 (BCF = 2.948) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 5.53E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.871E+018 hours (7.796E+016 days) Half-Life from Model Lake : 2.041E+019 hours (8.505E+017 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 4.64e-009 11.4 1000 Water 32.5 900 1000 Soil 67.4 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.2e+003 hr
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