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N-Benzyl-N-ethyl-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CCN(Cc1ccccc1)C(=O)c2cc3c(n2C)nc4c(cccn4c3=O)C
InChI=1S/C22H22N4O2/c1-4-25(14-16-10-6-5-7-11-16)22(28)18-13-17-20(24(18)3)23-19-15(2)9-8-12-26(19)21(17)27/h5-13H,4,14H2,1-3H3
WLWBVCBKKZPSOD-UHFFFAOYSA-N
CSID:2745692, http://www.chemspider.com/Chemical-Structure.2745692.html (accessed 23:49, Jul 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.52 (Adapted Stein & Brown method) Melting Pt (deg C): 234.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.24E-012 (Modified Grain method) Subcooled liquid VP: 1.69E-009 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): 79.85 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.138 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.717E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -13.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1172 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2831 (weeks-months) Biowin4 (Primary Survey Model) : 3.7218 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0887 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0947 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): 2.25E-007 Pa (1.69E-009 mm Hg) Log Koa (Koawin est ): 15.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.3 Octanol/air (Koa) model: 316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.9432 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.868 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.663E+005 Log Koc: 5.221 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 = 0.864 (BCF = 7.317) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 2.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.561E+011 hours (2.317E+010 days) Half-Life from Model Lake : 6.067E+012 hours (2.528E+011 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 1.59e-005 1.3 1000 Water 22.5 900 1000 Soil 77.4 1.8e+003 1000 Sediment 0.09 8.1e+003 0 Persistence Time: 1.44e+003 hr
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