N-(3-Benzyl-2',4',6'-trioxo-1',2,3,3',4,4',4a,6'-octahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidin]-8-yl)acetamide
CC(=O)Nc1ccc2c(c1)CC3(C4N2CCN(C4)Cc5ccccc5)C(=O)NC(=O)NC3=O
InChI=1S/C24H25N5O4/c1-15(30)25-18-7-8-19-17(11-18)12-24(21(31)26-23(33)27-22(24)32)20-14-28(9-10-29(19)20)13-16-5-3-2-4-6-16/h2-8,11,20H,9-10,12-14H2,1H3,(H,25,30)(H2,26,27,31,32,33)
KQQVTBQWVMRKSI-UHFFFAOYSA-N
CSID:4078692, http://www.chemspider.com/Chemical-Structure.4078692.html (accessed 05:27, Apr 20, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 854.30 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-021 (Modified Grain method) Subcooled liquid VP: 1.05E-017 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): 137.6 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 140.44 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 : 2.34E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.730E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -25.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3330 Biowin2 (Non-Linear Model) : 0.0116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3815 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6145 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5682 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2903 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): 1.4E-015 Pa (1.05E-017 mm Hg) Log Koa (Koawin est ): 26.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+009 Octanol/air (Koa) model: 4.36E+013 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 = 297.2783 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.905 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.304E+005 Log Koc: 5.115 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 = 0.247 (BCF = 1.766) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 2.34E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.293E+023 hours (2.205E+022 days) Half-Life from Model Lake : 5.774E+024 hours (2.406E+023 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 4.74e-009 0.864 1000 Water 43.4 4.32e+003 1000 Soil 56.5 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.82e+003 hr
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