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3-Methyl-8-nitro-1'-propyl-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
CCCN1C(=O)C2(Cc3cc(ccc3N4C2CN(CC4)C)[N+](=O)[O-])C(=O)NC1=O
InChI=1S/C19H23N5O5/c1-3-6-23-17(26)19(16(25)20-18(23)27)10-12-9-13(24(28)29)4-5-14(12)22-8-7-21(2)11-15(19)22/h4-5,9,15H,3,6-8,10-11H2,1-2H3,(H,20,25,27)
LKOYTYUHBYDIHR-UHFFFAOYSA-N
CSID:4456206, http://www.chemspider.com/Chemical-Structure.4456206.html (accessed 15:56, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.55 (Adapted Stein & Brown method) Melting Pt (deg C): 310.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-017 (Modified Grain method) Subcooled liquid VP: 9.85E-014 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): 73.95 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.16 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 : 3.87E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.471E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -19.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2884 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3459 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3622 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6315 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6978 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): 1.31E-011 Pa (9.85E-014 mm Hg) Log Koa (Koawin est ): 21.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+005 Octanol/air (Koa) model: 4.18E+008 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 = 219.8484 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 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 : 1808 Log Koc: 3.257 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 = 0.398 (BCF = 2.503) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 3.87E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.031E+018 hours (1.263E+017 days) Half-Life from Model Lake : 3.307E+019 hours (1.378E+018 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 5.79e-008 1.17 1000 Water 39.1 4.32e+003 1000 Soil 60.8 8.64e+003 1000 Sediment 0.0984 3.89e+004 0 Persistence Time: 1.99e+003 hr
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