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N-(2,3-Dimethylphenyl)-6-methyl-4-(4-methylphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
Cc1ccc(cc1)C2C(=C(NC(=S)N2)C)C(=O)Nc3cccc(c3C)C
InChI=1S/C21H23N3OS/c1-12-8-10-16(11-9-12)19-18(15(4)22-21(26)24-19)20(25)23-17-7-5-6-13(2)14(17)3/h5-11,19H,1-4H3,(H,23,25)(H2,22,24,26)
UBWZUCXHWNTKSY-UHFFFAOYSA-N
CSID:3859241, http://www.chemspider.com/Chemical-Structure.3859241.html (accessed 00:32, Apr 29, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.85 (Adapted Stein & Brown method) Melting Pt (deg C): 263.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.83E-014 (Modified Grain method) Subcooled liquid VP: 4.08E-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): 6.623 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.138E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -12.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1579 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0585 (months ) Biowin4 (Primary Survey Model) : 3.5257 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0506 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1295 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): 5.44E-009 Pa (4.08E-011 mm Hg) Log Koa (Koawin est ): 15.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 551 Octanol/air (Koa) model: 2.26E+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 = 310.3264 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.816 Min 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 : 1.821E+004 Log Koc: 4.260 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 = 1.894 (BCF = 78.35) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 6.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.8E+011 hours (7.498E+009 days) Half-Life from Model Lake : 1.963E+012 hours (8.18E+010 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.00113 0.677 1000 Water 9.76 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.606 1.3e+004 0 Persistence Time: 2.68e+003 hr
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