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5-[4-(Benzyloxy)-3-bromobenzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
c1ccc(cc1)COc2ccc(cc2Br)C=C3C(=O)NC(=S)NC3=O
InChI=1S/C18H13BrN2O3S/c19-14-9-12(8-13-16(22)20-18(25)21-17(13)23)6-7-15(14)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,20,21,22,23,25)
PQLFQXNYRICORF-UHFFFAOYSA-N
CSID:5047869, http://www.chemspider.com/Chemical-Structure.5047869.html (accessed 10:13, Apr 26, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.70 (Adapted Stein & Brown method) Melting Pt (deg C): 294.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.98E-016 (Modified Grain method) Subcooled liquid VP: 7.91E-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): 0.4699 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.324E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -11.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1188 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9965 (months ) Biowin4 (Primary Survey Model) : 3.5851 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1022 Biowin6 (MITI Non-Linear Model): 0.0170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7478 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): 1.05E-010 Pa (7.91E-013 mm Hg) Log Koa (Koawin est ): 16.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+004 Octanol/air (Koa) model: 5.32E+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 = 37.9823 E-12 cm3/molecule-sec Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.379 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 : 4483 Log Koc: 3.652 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 = 2.642 (BCF = 438.6) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 2.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.842E+010 hours (2.018E+009 days) Half-Life from Model Lake : 5.282E+011 hours (2.201E+010 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.0664 4.46 1000 Water 10.6 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 7.2 1.3e+004 0 Persistence Time: 2.13e+003 hr
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