Try beta.chemspider
1'-Benzyl-3-methyl-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CN1CCN2c3ccc(cc3CC4(C2C1)C(=O)NC(=O)N(C4=O)Cc5ccccc5)[N+](=O)[O-]
InChI=1S/C23H23N5O5/c1-25-9-10-26-18-8-7-17(28(32)33)11-16(18)12-23(19(26)14-25)20(29)24-22(31)27(21(23)30)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,12-14H2,1H3,(H,24,29,31)
WUUBSLFGDOAHAQ-UHFFFAOYSA-N
CSID:4072077, http://www.chemspider.com/Chemical-Structure.4072077.html (accessed 07:23, May 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 769.49 (Adapted Stein & Brown method) Melting Pt (deg C): 338.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-019 (Modified Grain method) Subcooled liquid VP: 2.22E-015 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): 8.883 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9086 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 : 1.77E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.055E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -21.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1832 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2618 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2978 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8883 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9365 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): 2.96E-013 Pa (2.22E-015 mm Hg) Log Koa (Koawin est ): 23.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+007 Octanol/air (Koa) model: 4.79E+010 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 = 222.4966 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs 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 : 2.137E+004 Log Koc: 4.330 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 = 0.957 (BCF = 9.061) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 1.77E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.013E+019 hours (2.922E+018 days) Half-Life from Model Lake : 7.65E+020 hours (3.188E+019 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 8.21e-008 1.15 1000 Water 19.4 4.32e+003 1000 Soil 80.5 8.64e+003 1000 Sediment 0.0964 3.89e+004 0 Persistence Time: 3.45e+003 hr
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