1-Benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
c1ccc(cc1)Cn2cc(c(=O)[nH]c2=O)C#N
InChI=1S/C12H9N3O2/c13-6-10-8-15(12(17)14-11(10)16)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,16,17)
CWPWTXZTZCRWLW-UHFFFAOYSA-N
CSID:2101350, http://www.chemspider.com/Chemical-Structure.2101350.html (accessed 09:59, Apr 18, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.04 (Adapted Stein & Brown method) Melting Pt (deg C): 221.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.15E-011 (Modified Grain method) Subcooled liquid VP: 9.03E-009 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): 1181 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 284.33 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 : 3.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.810E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -11.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0745 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6367 (weeks-months) Biowin4 (Primary Survey Model) : 3.4596 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0994 Biowin6 (MITI Non-Linear Model): 0.0357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4963 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): 1.2E-006 Pa (9.03E-009 mm Hg) Log Koa (Koawin est ): 13.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49 Octanol/air (Koa) model: 4.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5943 E-12 cm3/molecule-sec Half-Life = 0.787 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.442 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): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 161.5 Log Koc: 2.208 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 = 0.347 (BCF = 2.223) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 3.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.573E+010 hours (1.072E+009 days) Half-Life from Model Lake : 2.807E+011 hours (1.17E+010 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 5.92e-005 18.8 1000 Water 35.5 900 1000 Soil 64.4 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.14e+003 hr
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