Try beta.chemspider
- Double-bond stereo
(5E)-5-[3-Bromo-4-(dimethylamino)benzylidene]-1-(3-bromophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CN(C)c1ccc(cc1Br)/C=C/2\C(=O)NC(=O)N(C2=O)c3cccc(c3)Br
InChI=1S/C19H15Br2N3O3/c1-23(2)16-7-6-11(9-15(16)21)8-14-17(25)22-19(27)24(18(14)26)13-5-3-4-12(20)10-13/h3-10H,1-2H3,(H,22,25,27)/b14-8+
LZOIGYOHNUOGGK-RIYZIHGNSA-N
CSID:4564947, http://www.chemspider.com/Chemical-Structure.4564947.html (accessed 13:44, May 21, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.61 (Adapted Stein & Brown method) Melting Pt (deg C): 313.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-017 (Modified Grain method) Subcooled liquid VP: 6.36E-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): 0.4889 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081594 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.871E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -15.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0868 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5826 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5412 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4417 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1394 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): 8.48E-012 Pa (6.36E-014 mm Hg) Log Koa (Koawin est ): 18.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+005 Octanol/air (Koa) model: 1.54E+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 = 121.6464 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 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 : 7005 Log Koc: 3.845 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 = 2.194 (BCF = 156.3) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 2.24E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.804E+013 hours (2.419E+012 days) Half-Life from Model Lake : 6.332E+014 hours (2.638E+013 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.00124 1.82 1000 Water 4.5 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.01 3.89e+004 0 Persistence Time: 7.5e+003 hr
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