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- Double-bond stereo
(5Z)-1-(4-Ethylphenyl)-5-{[1-(2-methylbenzyl)-1H-indol-3-yl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CCc1ccc(cc1)N2C(=O)/C(=C\c3cn(c4c3cccc4)Cc5ccccc5C)/C(=O)NC2=O
InChI=1S/C29H25N3O3/c1-3-20-12-14-23(15-13-20)32-28(34)25(27(33)30-29(32)35)16-22-18-31(26-11-7-6-10-24(22)26)17-21-9-5-4-8-19(21)2/h4-16,18H,3,17H2,1-2H3,(H,30,33,35)/b25-16-
FGHYZWKTMFUKRZ-XYGWBWBKSA-N
CSID:1432944, http://www.chemspider.com/Chemical-Structure.1432944.html (accessed 02:00, Jul 4, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 811.88 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-020 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 0.01648 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8594e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.114E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -15.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6362 Biowin2 (Non-Linear Model) : 0.0817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0251 (months ) Biowin4 (Primary Survey Model) : 3.0419 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6234 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0585 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): 2.05E-014 Pa (1.54E-016 mm Hg) Log Koa (Koawin est ): 21.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+008 Octanol/air (Koa) model: 7.4E+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 = 179.9294 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.713 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 : 2.079E+006 Log Koc: 6.318 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 = 3.692 (BCF = 4915) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 4.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.097E+014 hours (1.29E+013 days) Half-Life from Model Lake : 3.379E+015 hours (1.408E+014 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 0.0161 1.29 1000 Water 4.16 1.44e+003 1000 Soil 44.5 2.88e+003 1000 Sediment 51.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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