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8-Ethyl-5-oxo-2-(1-pyrrolidinyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
[O-]C(=O)\C2=C\N(c1nc(ncc1C2=O)N3CCCC3)CC
InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)/p-1
RCIMBBZXSXFZBV-UHFFFAOYSA-M
CSID:5296682, http://www.chemspider.com/Chemical-Structure.5296682.html (accessed 19:18, May 21, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.49 (Adapted Stein & Brown method) Melting Pt (deg C): 193.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-010 (Modified Grain method) MP (exp database): 315 deg C Subcooled liquid VP: 3.02E-007 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): 1890 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4157.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.332E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -12.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2793 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3946 (weeks-months) Biowin4 (Primary Survey Model) : 3.2191 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1268 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2213 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): 4.03E-005 Pa (3.02E-007 mm Hg) Log Koa (Koawin est ): 13.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0745 Octanol/air (Koa) model: 22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.729 Mackay model : 0.856 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.3280 E-12 cm3/molecule-sec Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.097 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): 0.793 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.49 (estimated) Volatilization from Water: Henry LC: 8.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.181E+011 hours (4.919E+009 days) Half-Life from Model Lake : 1.288E+012 hours (5.367E+010 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.15e-005 7.79 1000 Water 33.1 900 1000 Soil 66.8 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.19e+003 hr
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