Try beta.chemspider
- Double-bond stereo
(5E)-1-Benzyl-5-[(2-phenyl-5-pyrimidinyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
c1ccc(cc1)CN2C(=O)/C(=C/c3cnc(nc3)c4ccccc4)/C(=O)NC2=O
InChI=1S/C22H16N4O3/c27-20-18(11-16-12-23-19(24-13-16)17-9-5-2-6-10-17)21(28)26(22(29)25-20)14-15-7-3-1-4-8-15/h1-13H,14H2,(H,25,27,29)/b18-11+
HCSGRABLSNGLNO-WOJGMQOQSA-N
CSID:1641942, http://www.chemspider.com/Chemical-Structure.1641942.html (accessed 05:31, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 740.45 (Adapted Stein & Brown method) Melting Pt (deg C): 324.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-018 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 32.69 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.634E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -18.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8207 Biowin2 (Non-Linear Model) : 0.7592 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3937 (weeks-months) Biowin4 (Primary Survey Model) : 3.3029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3823 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0464 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): 1.81E-012 Pa (1.36E-014 mm Hg) Log Koa (Koawin est ): 20.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+006 Octanol/air (Koa) model: 1.24E+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 = 24.8615 E-12 cm3/molecule-sec Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.163 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 : 3.121E+004 Log Koc: 4.494 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 = 1.165 (BCF = 14.61) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 1.27E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.039E+016 hours (3.766E+015 days) Half-Life from Model Lake : 9.86E+017 hours (4.108E+016 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 1.87e-005 5.77 1000 Water 16.9 900 1000 Soil 83 1.8e+003 1000 Sediment 0.12 8.1e+003 0 Persistence Time: 1.62e+003 hr
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