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5-Acetyl-4-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2(1H)-pyrimidinone
CC1=C(C(NC(=O)N1)c2ccc(cc2)OC)C(=O)C
InChI=1S/C14H16N2O3/c1-8-12(9(2)17)13(16-14(18)15-8)10-4-6-11(19-3)7-5-10/h4-7,13H,1-3H3,(H2,15,16,18)
GMAHGFPYDWPUKV-UHFFFAOYSA-N
CSID:2096544, http://www.chemspider.com/Chemical-Structure.2096544.html (accessed 14:10, 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) = 1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.86 (Adapted Stein & Brown method) Melting Pt (deg C): 176.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.58E-008 (Modified Grain method) Subcooled liquid VP: 2.43E-006 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): 2479 log Kow used: 1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 994.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.091E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.08 (KowWin est) Log Kaw used: -12.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7624 Biowin2 (Non-Linear Model) : 0.7517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5434 (weeks-months) Biowin4 (Primary Survey Model) : 3.5271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2751 Biowin6 (MITI Non-Linear Model): 0.1160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0349 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): 0.000324 Pa (2.43E-006 mm Hg) Log Koa (Koawin est ): 13.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00926 Octanol/air (Koa) model: 14.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.426 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.2990 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.333 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 19.963125 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.378 Hrs Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 229.2 Log Koc: 2.360 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 = 0.132 (BCF = 1.354) log Kow used: 1.08 (estimated) Volatilization from Water: Henry LC: 5.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.859E+011 hours (7.748E+009 days) Half-Life from Model Lake : 2.029E+012 hours (8.452E+010 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 9.31e-008 0.908 1000 Water 39.7 900 1000 Soil 60.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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