(3,5-Dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile
Cn1c(=O)n(c(=O)n(c1=O)CC#N)C
InChI=1S/C7H8N4O3/c1-9-5(12)10(2)7(14)11(4-3-8)6(9)13/h4H2,1-2H3
NCXCZPPXVLQATE-UHFFFAOYSA-N
CSID:4466981, http://www.chemspider.com/Chemical-Structure.4466981.html (accessed 17:26, Apr 19, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.27 (Adapted Stein & Brown method) Melting Pt (deg C): 190.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-009 (Modified Grain method) Subcooled liquid VP: 4.08E-007 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): 392.4 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 263.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.901E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -14.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9612 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6833 (weeks-months) Biowin4 (Primary Survey Model) : 3.4995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2504 Biowin6 (MITI Non-Linear Model): 0.0805 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7029 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): 5.44E-005 Pa (4.08E-007 mm Hg) Log Koa (Koawin est ): 16.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0551 Octanol/air (Koa) model: 2.01E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.666 Mackay model : 0.815 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8428 E-12 cm3/molecule-sec Half-Life = 2.783 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.401 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.85 Log Koc: 1.141 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 = 0.925 (BCF = 8.405) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 3.84E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.135E+013 hours (8.898E+011 days) Half-Life from Model Lake : 2.33E+014 hours (9.707E+012 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 1.34e-009 66.8 1000 Water 21.1 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.0935 8.1e+003 0 Persistence Time: 1.48e+003 hr
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