Try beta.chemspider
6-(4-Methoxyphenyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone
COc1ccc(cc1)c2cc(=O)[nH]c(n2)S
InChI=1S/C11H10N2O2S/c1-15-8-4-2-7(3-5-8)9-6-10(14)13-11(16)12-9/h2-6H,1H3,(H2,12,13,14,16)
AATNPSPOECSJBO-UHFFFAOYSA-N
CSID:771843, http://www.chemspider.com/Chemical-Structure.771843.html (accessed 15:48, May 23, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.34 (Adapted Stein & Brown method) Melting Pt (deg C): 200.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-009 (Modified Grain method) Subcooled liquid VP: 1.29E-007 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): 2281 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.473E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -10.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1882 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5149 (weeks-months) Biowin4 (Primary Survey Model) : 3.9977 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5031 Biowin6 (MITI Non-Linear Model): 0.3510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6565 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): 1.72E-005 Pa (1.29E-007 mm Hg) Log Koa (Koawin est ): 11.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.174 Octanol/air (Koa) model: 0.107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.863 Mackay model : 0.933 Octanol/air (Koa) model: 0.896 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.7958 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.191 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 107.5 Log Koc: 2.031 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 = 0.294 (BCF = 1.967) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 1.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.221E+008 hours (3.426E+007 days) Half-Life from Model Lake : 8.969E+009 hours (3.737E+008 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.000134 2.01 1000 Water 36.7 900 1000 Soil 63.3 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.12e+003 hr
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