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3-(3-{4-[4-Fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-piperazinyl}propyl)-5-methyl-2,4(1H,3H)-pyrimidinedione
CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=C(C=C(C=C3)F)OCC(F)(F)F
InChI=1S/C20H24F4N4O3/c1-14-12-25-19(30)28(18(14)29)6-2-5-26-7-9-27(10-8-26)16-4-3-15(21)11-17(16)31-13-20(22,23)24/h3-4,11-12H,2,5-10,13H2,1H3,(H,25,30)
WEZFJPKJUIGDPS-UHFFFAOYSA-N
CSID:8048204, http://www.chemspider.com/Chemical-Structure.8048204.html (accessed 06:08, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.58 (Adapted Stein & Brown method) Melting Pt (deg C): 245.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-012 (Modified Grain method) Subcooled liquid VP: 4.29E-010 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): 4.565 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1349 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 : 1.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.229E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -14.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0731 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7294 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4467 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2071 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9511 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): 5.72E-008 Pa (4.29E-010 mm Hg) Log Koa (Koawin est ): 17.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.4 Octanol/air (Koa) model: 4.48E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.4635 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.048 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 2.044E+004 Log Koc: 4.311 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 = 1.598 (BCF = 39.64) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 1.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.643E+012 hours (4.018E+011 days) Half-Life from Model Lake : 1.052E+014 hours (4.383E+012 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 9.25e-007 1.93 1000 Water 6.98 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 0.187 3.89e+004 0 Persistence Time: 6.43e+003 hr
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