Try beta.chemspider
- Double-bond stereo
(5E)-5-(5-Bromo-2,4-dimethoxybenzylidene)-1-(4-chlorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
COc1cc(c(cc1/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(cc3)Cl)Br)OC
InChI=1S/C19H14BrClN2O5/c1-27-15-9-16(28-2)14(20)8-10(15)7-13-17(24)22-19(26)23(18(13)25)12-5-3-11(21)4-6-12/h3-9H,1-2H3,(H,22,24,26)/b13-7+
AVTVRERYCLWRLH-NTUHNPAUSA-N
CSID:4503238, http://www.chemspider.com/Chemical-Structure.4503238.html (accessed 13:45, Apr 25, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.43 (Adapted Stein & Brown method) Melting Pt (deg C): 313.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-017 (Modified Grain method) Subcooled liquid VP: 6.05E-014 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): 1.223 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.729E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -15.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4969 Biowin2 (Non-Linear Model) : 0.0573 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7112 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0112 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0536 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0154 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): 8.07E-012 Pa (6.05E-014 mm Hg) Log Koa (Koawin est ): 18.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.72E+005 Octanol/air (Koa) model: 2.07E+006 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 = 80.8355 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.588 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 : 1300 Log Koc: 3.114 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 = 1.993 (BCF = 98.33) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 9.18E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.376E+014 hours (5.735E+012 days) Half-Life from Model Lake : 1.501E+015 hours (6.256E+013 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.000587 2.56 1000 Water 4.87 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.529 3.89e+004 0 Persistence Time: 7.45e+003 hr
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