Try beta.chemspider
5-(1,3-Benzodioxol-5-ylmethyl)-1,3-dimethyl-5-[2-(4-pyridinyl)ethyl]-2,4,6(1H,3H,5H)-pyrimidinetrione
CN1C(=O)C(C(=O)N(C1=O)C)(CCc2ccncc2)Cc3ccc4c(c3)OCO4
InChI=1S/C21H21N3O5/c1-23-18(25)21(19(26)24(2)20(23)27,8-5-14-6-9-22-10-7-14)12-15-3-4-16-17(11-15)29-13-28-16/h3-4,6-7,9-11H,5,8,12-13H2,1-2H3
CWFWMYGFIUCWHW-UHFFFAOYSA-N
CSID:1714102, http://www.chemspider.com/Chemical-Structure.1714102.html (accessed 15:57, May 21, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.31 (Adapted Stein & Brown method) Melting Pt (deg C): 277.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-014 (Modified Grain method) Subcooled liquid VP: 7.29E-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): 3844 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 805.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.624E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -16.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4193 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8069 (months ) Biowin4 (Primary Survey Model) : 3.0171 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3120 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3228 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): 9.72E-010 Pa (7.29E-012 mm Hg) Log Koa (Koawin est ): 17.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.09E+003 Octanol/air (Koa) model: 7.94E+004 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 = 287.0820 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.825 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 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 : 306.5 Log Koc: 2.486 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 = 0.409 (BCF = 2.563) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 2.08E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.597E+014 hours (2.332E+013 days) Half-Life from Model Lake : 6.106E+015 hours (2.544E+014 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 4.68e-006 0.681 1000 Water 35.9 1.44e+003 1000 Soil 64 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.46e+003 hr
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