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5-{4-[(4-Chlorobenzyl)oxy]-3-ethoxybenzylidene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CCOc1cc(ccc1OCc2ccc(cc2)Cl)C=C3C(=O)NC(=S)NC3=O
InChI=1S/C20H17ClN2O4S/c1-2-26-17-10-13(9-15-18(24)22-20(28)23-19(15)25)5-8-16(17)27-11-12-3-6-14(21)7-4-12/h3-10H,2,11H2,1H3,(H2,22,23,24,25,28)
YHSPGSGLPBLRAQ-UHFFFAOYSA-N
CSID:2135720, http://www.chemspider.com/Chemical-Structure.2135720.html (accessed 20:00, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.95 (Adapted Stein & Brown method) Melting Pt (deg C): 305.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-016 (Modified Grain method) Subcooled liquid VP: 1.89E-013 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): 0.6871 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014118 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.110E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -12.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0508 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8467 (months ) Biowin4 (Primary Survey Model) : 3.6460 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1797 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1484 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): 2.52E-011 Pa (1.89E-013 mm Hg) Log Koa (Koawin est ): 16.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+005 Octanol/air (Koa) model: 2.35E+004 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 = 52.6751 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.437 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5885 Log Koc: 3.770 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 = 2.496 (BCF = 313) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 3.61E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.311E+011 hours (1.38E+010 days) Half-Life from Model Lake : 3.612E+012 hours (1.505E+011 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.0539 3.55 1000 Water 11 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 4.75 1.3e+004 0 Persistence Time: 2.09e+003 hr
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