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1-[6-(2,4,6-Trioxotetrahydro-1(2H)-pyrimidinyl)hexyl]urea
C1C(=O)NC(=O)N(C1=O)CCCCCCNC(=O)N
InChI=1S/C11H18N4O4/c12-10(18)13-5-3-1-2-4-6-15-9(17)7-8(16)14-11(15)19/h1-7H2,(H3,12,13,18)(H,14,16,19)
RSLZKNPKORQGAQ-UHFFFAOYSA-N
CSID:3526269, http://www.chemspider.com/Chemical-Structure.3526269.html (accessed 21:38, 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) = -0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.34 (Adapted Stein & Brown method) Melting Pt (deg C): 268.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-014 (Modified Grain method) Subcooled liquid VP: 2.3E-011 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): 4.904e+004 log Kow used: -0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23017 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.22E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.546E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.50 (KowWin est) Log Kaw used: -21.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6189 Biowin2 (Non-Linear Model) : 0.3038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6019 (weeks-months) Biowin4 (Primary Survey Model) : 3.4578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2242 Biowin6 (MITI Non-Linear Model): 0.0784 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8720 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): 3.07E-009 Pa (2.3E-011 mm Hg) Log Koa (Koawin est ): 21.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 978 Octanol/air (Koa) model: 2.63E+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 = 19.5979 E-12 cm3/molecule-sec Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.549 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 : 49.57 Log Koc: 1.695 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: -0.50 (estimated) Volatilization from Water: Henry LC: 7.22E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.333E+020 hours (5.555E+018 days) Half-Life from Model Lake : 1.454E+021 hours (6.06E+019 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 7.29e-012 13.1 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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