Try beta.chemspider
1,5,5-Triallyl-2,4,6(1H,3H,5H)-pyrimidinetrione
C=CCC1(C(=O)NC(=O)N(C1=O)CC=C)CC=C
InChI=1S/C13H16N2O3/c1-4-7-13(8-5-2)10(16)14-12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2,(H,14,16,18)
DHSLSLIRVCUYNP-UHFFFAOYSA-N
CSID:43818, http://www.chemspider.com/Chemical-Structure.43818.html (accessed 15:45, Apr 24, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.61 (Adapted Stein & Brown method) Melting Pt (deg C): 226.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-011 (Modified Grain method) Subcooled liquid VP: 4.57E-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): 228.4 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.463E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -10.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4454 Biowin2 (Non-Linear Model) : 0.0962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4384 (weeks-months) Biowin4 (Primary Survey Model) : 3.3361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2451 Biowin6 (MITI Non-Linear Model): 0.0631 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0819 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): 6.09E-007 Pa (4.57E-009 mm Hg) Log Koa (Koawin est ): 12.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92 Octanol/air (Koa) model: 1.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.0146 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.395 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.600000 E-17 cm3/molecule-sec Half-Life = 0.318 Days (at 7E11 mol/cm3) Half-Life = 7.640 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 308.9 Log Koc: 2.490 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 = 1.126 (BCF = 13.35) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 1.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.044E+008 hours (3.769E+007 days) Half-Life from Model Lake : 9.867E+009 hours (4.111E+008 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 0.00247 2.04 1000 Water 17.6 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.57e+003 hr
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