2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
c1c(c(nc(n1)O)O)C#N
InChI=1S/C5H3N3O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,(H2,7,8,9,10)
HAUXRJCZDHHADG-UHFFFAOYSA-N
CSID:70521, http://www.chemspider.com/Chemical-Structure.70521.html (accessed 12:32, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.56 Log Kow (Exper. database match) = -0.93 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.35 (Adapted Stein & Brown method) Melting Pt (deg C): 177.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-008 (Modified Grain method) Subcooled liquid VP: 2.11E-006 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): 1.426e+004 log Kow used: -0.93 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4524e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.008E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.93 (exp database) Log Kaw used: -11.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9893 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8138 (weeks ) Biowin4 (Primary Survey Model) : 3.5847 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3821 Biowin6 (MITI Non-Linear Model): 0.2369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7626 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): 0.000281 Pa (2.11E-006 mm Hg) Log Koa (Koawin est ): 10.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0107 Octanol/air (Koa) model: 0.00366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.278 Mackay model : 0.46 Octanol/air (Koa) model: 0.226 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9198 E-12 cm3/molecule-sec Half-Life = 2.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.089 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec Half-Life = 130.971 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.369 (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: -0.93 (expkow database) Volatilization from Water: Henry LC: 1.93E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.552E+009 hours (1.48E+008 days) Half-Life from Model Lake : 3.875E+010 hours (1.615E+009 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 6.85e-006 51.3 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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