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5-Formyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid
C(=O)c1c([nH]c(=O)[nH]c1=O)C(=O)O
InChI=1S/C6H4N2O5/c9-1-2-3(5(11)12)7-6(13)8-4(2)10/h1H,(H,11,12)(H2,7,8,10,13)
HHVNSJSWSPVZPB-UHFFFAOYSA-N
CSID:337706, http://www.chemspider.com/Chemical-Structure.337706.html (accessed 00:41, Apr 25, 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) = -0.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.65 (Adapted Stein & Brown method) Melting Pt (deg C): 207.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.21E-010 (Modified Grain method) Subcooled liquid VP: 5.31E-008 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): 3017 log Kow used: -0.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.986E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.08 (KowWin est) Log Kaw used: -15.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0172 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1792 (weeks ) Biowin4 (Primary Survey Model) : 4.1643 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7570 Biowin6 (MITI Non-Linear Model): 0.7482 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1454 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.08E-006 Pa (5.31E-008 mm Hg) Log Koa (Koawin est ): 15.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.424 Octanol/air (Koa) model: 1.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.1469 E-12 cm3/molecule-sec Half-Life = 0.483 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.795 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec Half-Life = 40.929 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.955 (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: -0.08 (estimated) Volatilization from Water: Henry LC: 4.69E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.694E+014 hours (7.058E+012 days) Half-Life from Model Lake : 1.848E+015 hours (7.699E+013 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 2.62e-009 11.5 1000 Water 38.6 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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