Try beta.chemspider
- Double-bond stereo
(5E)-1-(4-Fluorophenyl)-5-[4-(4-morpholinyl)benzylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione
c1cc(ccc1/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(cc3)F)N4CCOCC4
InChI=1S/C21H18FN3O4/c22-15-3-7-17(8-4-15)25-20(27)18(19(26)23-21(25)28)13-14-1-5-16(6-2-14)24-9-11-29-12-10-24/h1-8,13H,9-12H2,(H,23,26,28)/b18-13+
MRLJMXMLZXSWHF-QGOAFFKASA-N
CSID:1108965, http://www.chemspider.com/Chemical-Structure.1108965.html (accessed 06:18, May 11, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.30 (Adapted Stein & Brown method) Melting Pt (deg C): 306.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-016 (Modified Grain method) Subcooled liquid VP: 1.64E-013 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): 96.45 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.311E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -16.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8033 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6550 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9930 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3793 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8130 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): 2.19E-011 Pa (1.64E-013 mm Hg) Log Koa (Koawin est ): 18.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E+005 Octanol/air (Koa) model: 3.27E+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 = 228.4397 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 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 : 1763 Log Koc: 3.246 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 = 0.680 (BCF = 4.784) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 1.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.03E+015 hours (4.293E+013 days) Half-Life from Model Lake : 1.124E+016 hours (4.683E+014 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 7.78e-005 1.03 1000 Water 29.3 4.32e+003 1000 Soil 70.6 8.64e+003 1000 Sediment 0.095 3.89e+004 0 Persistence Time: 2.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight