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N-[2-(Cyclopentylamino)-2-oxoethyl]-N-(3,5-dimethylphenyl)-4,9-dimethyl-2-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-4-carboxamide
Cc1cc(cc(c1)N(CC(=O)NC2CCCC2)C(=O)C3(CC(=O)N=C4N3C=CC=C4C)C)C
InChI=1S/C26H32N4O3/c1-17-12-18(2)14-21(13-17)29(16-23(32)27-20-9-5-6-10-20)25(33)26(4)15-22(31)28-24-19(3)8-7-11-30(24)26/h7-8,11-14,20H,5-6,9-10,15-16H2,1-4H3,(H,27,32)
RZBQBTHQUUYYNF-UHFFFAOYSA-N
CSID:2475983, http://www.chemspider.com/Chemical-Structure.2475983.html (accessed 01:01, May 9, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.06 (Adapted Stein & Brown method) Melting Pt (deg C): 291.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-015 (Modified Grain method) Subcooled liquid VP: 1.19E-012 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): 0.8789 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 653.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.797E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -13.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8797 Biowin2 (Non-Linear Model) : 0.8104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7377 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3209 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0140 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5781 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): 1.59E-010 Pa (1.19E-012 mm Hg) Log Koa (Koawin est ): 16.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+004 Octanol/air (Koa) model: 1.64E+004 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 = 227.9827 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.563 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.723E+005 Log Koc: 5.236 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 = 2.220 (BCF = 165.9) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 2.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.487E+011 hours (2.286E+010 days) Half-Life from Model Lake : 5.986E+012 hours (2.494E+011 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.00376 0.926 1000 Water 5.27 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 1.28 3.89e+004 0 Persistence Time: 6.06e+003 hr
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