Try beta.chemspider
5-{[1-(4-Bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
Cc1cc(c(n1c2ccc(cc2)Br)C)C=C3C(=O)N(C(=O)N(C3=O)C)C
InChI=1S/C19H18BrN3O3/c1-11-9-13(12(2)23(11)15-7-5-14(20)6-8-15)10-16-17(24)21(3)19(26)22(4)18(16)25/h5-10H,1-4H3
MVTOJABCHLBTAD-UHFFFAOYSA-N
CSID:2363251, http://www.chemspider.com/Chemical-Structure.2363251.html (accessed 04:43, Jul 9, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.35 (Adapted Stein & Brown method) Melting Pt (deg C): 273.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-014 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 1.255 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99749 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-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.471E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -17.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5484 Biowin2 (Non-Linear Model) : 0.0315 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9936 (months ) Biowin4 (Primary Survey Model) : 2.9566 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2285 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6173 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): 1.57E-009 Pa (1.18E-011 mm Hg) Log Koa (Koawin est ): 21.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+003 Octanol/air (Koa) model: 1.72E+009 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 = 214.0325 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 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 : 2.123E+004 Log Koc: 4.327 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 = 2.263 (BCF = 183.2) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 2.47E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.836E+016 hours (2.015E+015 days) Half-Life from Model Lake : 5.276E+017 hours (2.198E+016 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 1.68e-008 1.1 1000 Water 8.68 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.9e+003 hr
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