- 1 of 1 defined stereocentres
1,3-Dimethyl-6-[(2S)-2-oxiranyl]-2,4(1H,3H)-pyrimidinedione
Cn1c(cc(=O)n(c1=O)C)[C@H]2CO2
InChI=1S/C8H10N2O3/c1-9-5(6-4-13-6)3-7(11)10(2)8(9)12/h3,6H,4H2,1-2H3/t6-/m1/s1
KIJLLYVGTQXTKZ-ZCFIWIBFSA-N
CSID:111648, http://www.chemspider.com/Chemical-Structure.111648.html (accessed 11:42, Mar 29, 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) = -0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.02 (Adapted Stein & Brown method) Melting Pt (deg C): 138.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.44E-006 (Modified Grain method) Subcooled liquid VP: 6.12E-005 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): 1.397e+004 log Kow used: -0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.619E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.85 (KowWin est) Log Kaw used: -10.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3135 Biowin2 (Non-Linear Model) : 0.0471 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7879 (weeks ) Biowin4 (Primary Survey Model) : 3.5752 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2108 Biowin6 (MITI Non-Linear Model): 0.0650 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2656 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): 0.00816 Pa (6.12E-005 mm Hg) Log Koa (Koawin est ): 9.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000368 Octanol/air (Koa) model: 0.000793 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0131 Mackay model : 0.0286 Octanol/air (Koa) model: 0.0596 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7955 E-12 cm3/molecule-sec Half-Life = 0.491 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.889 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0208 (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]: Total Ka (acid-catalyzed) at 25 deg C : 6.871E+002 L/mol-sec Ka Half-Life at pH 7: 2.802 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.85 (estimated) Volatilization from Water: Henry LC: 1.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.386E+008 hours (3.077E+007 days) Half-Life from Model Lake : 8.057E+009 hours (3.357E+008 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 2.56e-005 7.92 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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