Try beta.chemspider
N-(4-Ethoxyphenyl)-2-[4-(4-fluorophenyl)-1-piperazinyl]-6-oxo-1,4,5,6-tetrahydro-4-pyrimidinecarboxamide
CCOc1ccc(cc1)NC(=O)C2CC(=O)N=C(N2)N3CCN(CC3)c4ccc(cc4)F
InChI=1S/C23H26FN5O3/c1-2-32-19-9-5-17(6-10-19)25-22(31)20-15-21(30)27-23(26-20)29-13-11-28(12-14-29)18-7-3-16(24)4-8-18/h3-10,20H,2,11-15H2,1H3,(H,25,31)(H,26,27,30)
RMNCFDBCCLXOKZ-UHFFFAOYSA-N
CSID:11753912, http://www.chemspider.com/Chemical-Structure.11753912.html (accessed 17:11, May 4, 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) = 0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.45 (Adapted Stein & Brown method) Melting Pt (deg C): 313.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-017 (Modified Grain method) Subcooled liquid VP: 6.43E-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): 645.3 log Kow used: 0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9154.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.334E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (KowWin est) Log Kaw used: -17.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1349 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4539 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1143 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0063 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): 8.57E-012 Pa (6.43E-014 mm Hg) Log Koa (Koawin est ): 18.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5E+005 Octanol/air (Koa) model: 3.24E+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 = 294.1310 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.183 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 5.9E+005 Log Koc: 5.771 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 = 0.500 (BCF = 3.162) log Kow used: 0.50 (estimated) Volatilization from Water: Henry LC: 5.85E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.098E+016 hours (8.742E+014 days) Half-Life from Model Lake : 2.289E+017 hours (9.537E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.73e-005 0.873 1000 Water 51.6 4.32e+003 1000 Soil 48.3 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.57e+003 hr
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