5-(3-Chloro-4-hydroxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
c1cc(c(cc1C=C2C(=O)NC(=S)NC2=O)Cl)O
InChI=1S/C11H7ClN2O3S/c12-7-4-5(1-2-8(7)15)3-6-9(16)13-11(18)14-10(6)17/h1-4,15H,(H2,13,14,16,17,18)
HVLJHVXFTFHSDY-UHFFFAOYSA-N
CSID:4506165, http://www.chemspider.com/Chemical-Structure.4506165.html (accessed 20:54, Apr 19, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.72 (Adapted Stein & Brown method) Melting Pt (deg C): 254.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-014 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 1622 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1152.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.164E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -13.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9666 Biowin2 (Non-Linear Model) : 0.9634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3158 (weeks-months) Biowin4 (Primary Survey Model) : 3.7251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2256 Biowin6 (MITI Non-Linear Model): 0.0390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9810 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): 1.51E-009 Pa (1.13E-011 mm Hg) Log Koa (Koawin est ): 15.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+003 Octanol/air (Koa) model: 406 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 = 30.9335 E-12 cm3/molecule-sec Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.149 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 Reaction With Nitrate Radicals May Be Important! 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 : 253.6 Log Koc: 2.404 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 = 0.706 (BCF = 5.081) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.844E+011 hours (4.102E+010 days) Half-Life from Model Lake : 1.074E+013 hours (4.475E+011 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.00138 5.08 1000 Water 26.3 900 1000 Soil 73.6 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.33e+003 hr
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