5-Allyl-5-(2-hydroxypropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CC(CC1(C(=O)NC(=O)NC1=O)CC=C)O
InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)
VNLMRPAWAMPLNZ-UHFFFAOYSA-N
CSID:16406, http://www.chemspider.com/Chemical-Structure.16406.html (accessed 06:10, 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) = -0.09 Log Kow (Exper. database match) = -0.05 Exper. Ref: Wittekind,HH et al. (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.90 (Adapted Stein & Brown method) Melting Pt (deg C): 241.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.54E-014 (Modified Grain method) MP (exp database): 157-158 deg C Subcooled liquid VP: 2.14E-012 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): 3.518e+004 log Kow used: -0.05 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.072E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.05 (exp database) Log Kaw used: -15.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6146 Biowin2 (Non-Linear Model) : 0.3081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6471 (weeks-months) Biowin4 (Primary Survey Model) : 3.4973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3350 Biowin6 (MITI Non-Linear Model): 0.1496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2206 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): 2.85E-010 Pa (2.14E-012 mm Hg) Log Koa (Koawin est ): 15.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+004 Octanol/air (Koa) model: 309 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0820 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.847 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1 (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: -0.05 (expkow database) Volatilization from Water: Henry LC: 1.73E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.09E+013 hours (2.121E+012 days) Half-Life from Model Lake : 5.553E+014 hours (2.314E+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 1.62e-005 4.56 1000 Water 45.9 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 981 hr
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