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- Double-bond stereo
(5E)-1-(3-Methoxyphenyl)-5-(3-thienylmethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
COc1cccc(c1)N2C(=O)/C(=C/c3ccsc3)/C(=O)NC2=S
InChI=1S/C16H12N2O3S2/c1-21-12-4-2-3-11(8-12)18-15(20)13(14(19)17-16(18)22)7-10-5-6-23-9-10/h2-9H,1H3,(H,17,19,22)/b13-7+
CCBYUPOQLAOTOH-NTUHNPAUSA-N
CSID:1628227, http://www.chemspider.com/Chemical-Structure.1628227.html (accessed 00:03, May 17, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.07 (Adapted Stein & Brown method) Melting Pt (deg C): 267.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-014 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 12.74 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.156 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.056E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -10.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1358 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2715 (weeks-months) Biowin4 (Primary Survey Model) : 3.8388 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2001 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9428 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): 3.52E-009 Pa (2.64E-011 mm Hg) Log Koa (Koawin est ): 13.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 852 Octanol/air (Koa) model: 4.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.8713 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 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 : 240.4 Log Koc: 2.381 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 = 1.753 (BCF = 56.61) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 2.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.054E+008 hours (2.106E+007 days) Half-Life from Model Lake : 5.513E+009 hours (2.297E+008 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.0549 1.41 1000 Water 18 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.629 8.1e+003 0 Persistence Time: 1.1e+003 hr
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