Try beta.chemspider
- Double-bond stereo
(5E)-1-(4-Bromophenyl)-5-(3-chloro-5-ethoxy-4-hydroxybenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CCOc1cc(cc(c1O)Cl)/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(cc3)Br
InChI=1S/C19H14BrClN2O5/c1-2-28-15-9-10(8-14(21)16(15)24)7-13-17(25)22-19(27)23(18(13)26)12-5-3-11(20)4-6-12/h3-9,24H,2H2,1H3,(H,22,25,27)/b13-7+
VALUGEYWWHEKIF-NTUHNPAUSA-N
CSID:4507175, http://www.chemspider.com/Chemical-Structure.4507175.html (accessed 21:54, Apr 23, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.22 (Adapted Stein & Brown method) Melting Pt (deg C): 324.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-019 (Modified Grain method) Subcooled liquid VP: 5.6E-016 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): 2.322 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.83564 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.175E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -18.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4808 Biowin2 (Non-Linear Model) : 0.0157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8257 (months ) Biowin4 (Primary Survey Model) : 2.9738 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1356 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0071 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): 7.47E-014 Pa (5.6E-016 mm Hg) Log Koa (Koawin est ): 21.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02E+007 Octanol/air (Koa) model: 4.15E+008 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 = 31.3083 E-12 cm3/molecule-sec Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.100 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 : 5455 Log Koc: 3.737 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 = 1.342 (BCF = 21.96) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 2.14E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.904E+016 hours (2.46E+015 days) Half-Life from Model Lake : 6.441E+017 hours (2.684E+016 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.000446 5.04 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.379 1.3e+004 0 Persistence Time: 2.74e+003 hr
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