Try beta.chemspider
6-(1,3-Benzodioxol-5-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone
Cc1ccc(cc1)C(=O)C2C(NC(=O)NC2(C(F)(F)F)O)c3ccc4c(c3)OCO4
InChI=1S/C20H17F3N2O5/c1-10-2-4-11(5-3-10)17(26)15-16(12-6-7-13-14(8-12)30-9-29-13)24-18(27)25-19(15,28)20(21,22)23/h2-8,15-16,28H,9H2,1H3,(H2,24,25,27)
HRMXAWGZWPUXLM-UHFFFAOYSA-N
CSID:2192324, http://www.chemspider.com/Chemical-Structure.2192324.html (accessed 20:04, Jun 5, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.07 (Adapted Stein & Brown method) Melting Pt (deg C): 230.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-014 (Modified Grain method) Subcooled liquid VP: 1.26E-011 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): 137 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2712.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.172E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -15.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7911 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4261 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7003 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1664 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4197 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): 1.68E-009 Pa (1.26E-011 mm Hg) Log Koa (Koawin est ): 16.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+003 Octanol/air (Koa) model: 9.08E+003 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 = 316.5131 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.331 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 : 27.31 Log Koc: 1.436 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 = -0.449 (BCF = 0.3557) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 1.74E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.915E+013 hours (2.881E+012 days) Half-Life from Model Lake : 7.544E+014 hours (3.143E+013 days) Removal In Wastewater Treatment: Total removal: 1.95 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 1.28e-005 0.631 1000 Water 39.3 4.32e+003 1000 Soil 60.6 8.64e+003 1000 Sediment 0.0985 3.89e+004 0 Persistence Time: 1.98e+003 hr
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