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- Double-bond stereo
(5E)-5-{[2,5-Dimethyl-1-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-yl]methylene}-1-(4-fluorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Cc1cc(ccc1n2c(cc(c2C)/C=C/3\C(=O)NC(=O)N(C3=O)c4ccc(cc4)F)C)[N+](=O)[O-]
InChI=1S/C24H19FN4O5/c1-13-10-19(29(33)34)8-9-21(13)27-14(2)11-16(15(27)3)12-20-22(30)26-24(32)28(23(20)31)18-6-4-17(25)5-7-18/h4-12H,1-3H3,(H,26,30,32)/b20-12+
JEJHUGUOIUAFRZ-UDWIEESQSA-N
CSID:1700245, http://www.chemspider.com/Chemical-Structure.1700245.html (accessed 17:31, May 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 789.43 (Adapted Stein & Brown method) Melting Pt (deg C): 347.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-019 (Modified Grain method) Subcooled liquid VP: 6.36E-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): 0.1564 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0054681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.135E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -19.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4236 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3762 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8800 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6375 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3303 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-014 Pa (6.36E-016 mm Hg) Log Koa (Koawin est ): 23.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+007 Octanol/air (Koa) model: 2.3E+011 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 = 212.0533 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 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 : 1.656E+005 Log Koc: 5.219 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 = 2.465 (BCF = 291.8) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 3.37E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.736E+018 hours (1.557E+017 days) Half-Life from Model Lake : 4.076E+019 hours (1.698E+018 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 2.45e-006 1.11 1000 Water 3.94 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.26 3.89e+004 0 Persistence Time: 8.21e+003 hr
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