5,5'-[(2-Hydroxyphenyl)methylene]bis(2-thioxodihydro-4,6(1H,5H)-pyrimidinedione)
c1ccc(c(c1)C(C2C(=O)NC(=S)NC2=O)C3C(=O)NC(=S)NC3=O)O
InChI=1S/C15H12N4O5S2/c20-6-4-2-1-3-5(6)7(8-10(21)16-14(25)17-11(8)22)9-12(23)18-15(26)19-13(9)24/h1-4,7-9,20H,(H2,16,17,21,22,25)(H2,18,19,23,24,26)
LZUGJPXKOZQRBM-UHFFFAOYSA-N
CSID:2300826, http://www.chemspider.com/Chemical-Structure.2300826.html (accessed 23:33, Apr 18, 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) = 0.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 892.29 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-024 (Modified Grain method) Subcooled liquid VP: 1.55E-020 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): 5910 log Kow used: 0.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 386.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.67E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.638E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.40 (KowWin est) Log Kaw used: -23.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5718 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0967 (months ) Biowin4 (Primary Survey Model) : 4.0745 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1635 Biowin6 (MITI Non-Linear Model): 0.0136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7389 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): 2.07E-018 Pa (1.55E-020 mm Hg) Log Koa (Koawin est ): 23.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+012 Octanol/air (Koa) model: 1.56E+011 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 = 94.4370 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.359 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2166 Log Koc: 3.336 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 = 0.500 (BCF = 3.162) log Kow used: 0.40 (estimated) Volatilization from Water: Henry LC: 9.67E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.199E+022 hours (4.997E+020 days) Half-Life from Model Lake : 1.308E+023 hours (5.452E+021 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0002 2.72 1000 Water 47.7 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 0.0951 1.3e+004 0 Persistence Time: 1.2e+003 hr
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