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4,7-Dioxo-2-(1-piperidinyl)-N-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxamide
c1ccc(c(c1)C(F)(F)F)NC(=O)C2CC(=O)Nc3c2c(nc(n3)N4CCCCC4)O
InChI=1S/C20H20F3N5O3/c21-20(22,23)12-6-2-3-7-13(12)24-17(30)11-10-14(29)25-16-15(11)18(31)27-19(26-16)28-8-4-1-5-9-28/h2-3,6-7,11H,1,4-5,8-10H2,(H,24,30)(H2,25,26,27,29,31)
PNSIDDPENYMVMV-UHFFFAOYSA-N
CSID:21357803, http://www.chemspider.com/Chemical-Structure.21357803.html (accessed 18:38, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.75 (Adapted Stein & Brown method) Melting Pt (deg C): 282.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-016 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 3.55 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00088701 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.035E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -15.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4054 Biowin2 (Non-Linear Model) : 0.0148 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3423 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0392 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1569 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4770 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): 2.95E-011 Pa (2.21E-013 mm Hg) Log Koa (Koawin est ): 18.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+005 Octanol/air (Koa) model: 7.98E+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 = 234.1537 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 7.015E+004 Log Koc: 4.846 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 = 1.748 (BCF = 55.95) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 1.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.072E+014 hours (4.465E+012 days) Half-Life from Model Lake : 1.169E+015 hours (4.871E+013 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 0.00018 1.1 1000 Water 5.9 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.266 3.89e+004 0 Persistence Time: 6.9e+003 hr
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