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4-(3,4-Dimethoxyphenyl)-6-methyl-N-(2-pyridinyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CC1=C(C(NC(=S)N1)c2ccc(c(c2)OC)OC)C(=O)Nc3ccccn3
InChI=1S/C19H20N4O3S/c1-11-16(18(24)22-15-6-4-5-9-20-15)17(23-19(27)21-11)12-7-8-13(25-2)14(10-12)26-3/h4-10,17H,1-3H3,(H,20,22,24)(H2,21,23,27)
BEWXCXQDLTWMRK-UHFFFAOYSA-N
CSID:3797635, http://www.chemspider.com/Chemical-Structure.3797635.html (accessed 00:05, Jul 7, 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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.80 (Adapted Stein & Brown method) Melting Pt (deg C): 272.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-014 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 291.9 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 307.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.541E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -18.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0941 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9107 (months ) Biowin4 (Primary Survey Model) : 3.8394 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2276 Biowin6 (MITI Non-Linear Model): 0.0306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1762 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): 1.84E-009 Pa (1.38E-011 mm Hg) Log Koa (Koawin est ): 19.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+003 Octanol/air (Koa) model: 5.78E+006 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 = 221.1625 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 2127 Log Koc: 3.328 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 = 0.307 (BCF = 2.027) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 2.12E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.415E+016 hours (2.256E+015 days) Half-Life from Model Lake : 5.907E+017 hours (2.461E+016 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 2.55e-008 0.885 1000 Water 38.5 1.44e+003 1000 Soil 61.4 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.39e+003 hr
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