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1-(2-Acetyl-3-oxo-1-buten-1-yl)urea
CC(=O)C(=CNC(=O)N)C(=O)C
InChI=1S/C7H10N2O3/c1-4(10)6(5(2)11)3-9-7(8)12/h3H,1-2H3,(H3,8,9,12)
KKBGVMUBPMZQRO-UHFFFAOYSA-N
CSID:217936, http://www.chemspider.com/Chemical-Structure.217936.html (accessed 15:09, Apr 26, 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) = -2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.26 (Adapted Stein & Brown method) Melting Pt (deg C): 111.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.07E-005 (Modified Grain method) Subcooled liquid VP: 0.00043 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): 1.627e+005 log Kow used: -2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7342e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Neutral Organics Ureas(substituted) Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.354E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.03 (KowWin est) Log Kaw used: -13.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6802 Biowin2 (Non-Linear Model) : 0.4222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7782 (weeks ) Biowin4 (Primary Survey Model) : 3.5578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4484 Biowin6 (MITI Non-Linear Model): 0.3424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1804 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): 0.0573 Pa (0.00043 mm Hg) Log Koa (Koawin est ): 11.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23E-005 Octanol/air (Koa) model: 0.222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00189 Mackay model : 0.00417 Octanol/air (Koa) model: 0.947 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.4374 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.888 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.275750 E-17 cm3/molecule-sec Half-Life = 0.898 Days (at 7E11 mol/cm3) Half-Life = 21.559 Hrs Fraction sorbed to airborne particulates (phi): 0.00303 (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 = 0.500 (BCF = 3.162) log Kow used: -2.03 (estimated) Volatilization from Water: Henry LC: 2.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.031E+012 hours (1.263E+011 days) Half-Life from Model Lake : 3.306E+013 hours (1.378E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.95e-009 4.56 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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