5-Allyl-5-(2-pentanyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
KQPKPCNLIDLUMF-UHFFFAOYSA-N
CSID:5005, http://www.chemspider.com/Chemical-Structure.5005.html (accessed 09:52, 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) = 2.36 Log Kow (Exper. database match) = 1.97 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.40 (Adapted Stein & Brown method) Melting Pt (deg C): 234.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-010 (Modified Grain method) MP (exp database): 100 deg C Subcooled liquid VP: 1.8E-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): 570.1 log Kow used: 1.97 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 213.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.35E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.848E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (exp database) Log Kaw used: -10.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4502 Biowin2 (Non-Linear Model) : 0.1093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4605 (weeks-months) Biowin4 (Primary Survey Model) : 3.3505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1878 Biowin6 (MITI Non-Linear Model): 0.0665 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0343 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): 2.4E-007 Pa (1.8E-009 mm Hg) Log Koa (Koawin est ): 12.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.5 Octanol/air (Koa) model: 0.671 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.1452 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.907 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 211 Log Koc: 2.324 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 = 0.817 (BCF = 6.56) log Kow used: 1.97 (expkow database) Volatilization from Water: Henry LC: 8.35E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082E+009 hours (4.51E+007 days) Half-Life from Model Lake : 1.181E+010 hours (4.92E+008 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.000193 4.64 1000 Water 23.6 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 1.4e+003 hr
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