Try beta.chemspider
- Double-bond stereo
(5E)-1-Cycloheptyl-5-{[(4-fluorobenzyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
c1cc(ccc1CN/C=C/2\C(=O)NC(=O)N(C2=O)C3CCCCCC3)F
InChI=1S/C19H22FN3O3/c20-14-9-7-13(8-10-14)11-21-12-16-17(24)22-19(26)23(18(16)25)15-5-3-1-2-4-6-15/h7-10,12,15,21H,1-6,11H2,(H,22,24,26)/b16-12+
JLUWCELTJZPRBB-FOWTUZBSSA-N
CSID:4535660, http://www.chemspider.com/Chemical-Structure.4535660.html (accessed 17:10, Apr 24, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.66 (Adapted Stein & Brown method) Melting Pt (deg C): 284.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-015 (Modified Grain method) Subcooled liquid VP: 2.86E-012 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): 16.16 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 412.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.08E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.124E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -15.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0797 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0224 (months ) Biowin4 (Primary Survey Model) : 3.3859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1922 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1298 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): 3.81E-010 Pa (2.86E-012 mm Hg) Log Koa (Koawin est ): 18.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E+003 Octanol/air (Koa) model: 6.03E+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 = 103.5609 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.239 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 4853 Log Koc: 3.686 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 = 1.578 (BCF = 37.85) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 9.08E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222E+014 hours (5.093E+012 days) Half-Life from Model Lake : 1.334E+015 hours (5.556E+013 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 2.97e-005 2.44 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.249 1.3e+004 0 Persistence Time: 2.66e+003 hr
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