Try beta.chemspider
- Double-bond stereo
(5Z)-1-(4-Fluorobenzyl)-5-[(1-methyl-1H-pyrrol-2-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
Cn1cccc1/C=C\2/C(=O)NC(=O)N(C2=O)Cc3ccc(cc3)F
InChI=1S/C17H14FN3O3/c1-20-8-2-3-13(20)9-14-15(22)19-17(24)21(16(14)23)10-11-4-6-12(18)7-5-11/h2-9H,10H2,1H3,(H,19,22,24)/b14-9-
SEDVDJJYSXHYLU-ZROIWOOFSA-N
CSID:800807, http://www.chemspider.com/Chemical-Structure.800807.html (accessed 02:03, Jun 1, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.96 (Adapted Stein & Brown method) Melting Pt (deg C): 273.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-014 (Modified Grain method) Subcooled liquid VP: 1.14E-011 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): 84.43 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.056E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -15.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2183 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0689 (months ) Biowin4 (Primary Survey Model) : 3.3890 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2358 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0076 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): 1.52E-009 Pa (1.14E-011 mm Hg) Log Koa (Koawin est ): 17.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+003 Octanol/air (Koa) model: 1.03E+005 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 = 123.0035 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.043 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 : 1.107E+004 Log Koc: 4.044 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 = 1.105 (BCF = 12.73) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 1.28E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.275E+013 hours (3.448E+012 days) Half-Life from Model Lake : 9.028E+014 hours (3.762E+013 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 1.18e-005 1.8 1000 Water 16.8 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.23e+003 hr
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