Try beta.chemspider
1',3'-Dimethyl-8-nitro-4a-(3-pyridinyl)-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrido[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CN1C(=O)C2(Cc3cc(ccc3N4C2(CCCC4)c5cccnc5)[N+](=O)[O-])C(=O)N(C1=O)C
InChI=1S/C23H23N5O5/c1-25-19(29)22(20(30)26(2)21(25)31)13-15-12-17(28(32)33)7-8-18(15)27-11-4-3-9-23(22,27)16-6-5-10-24-14-16/h5-8,10,12,14H,3-4,9,11,13H2,1-2H3
SLBSSYXBDLGXSS-UHFFFAOYSA-N
CSID:17483595, http://www.chemspider.com/Chemical-Structure.17483595.html (accessed 12:06, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.62 (Adapted Stein & Brown method) Melting Pt (deg C): 307.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.79E-017 (Modified Grain method) Subcooled liquid VP: 1.42E-013 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): 8.69 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.663E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -20.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4445 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0683 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4087 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7142 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9092 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): 1.89E-011 Pa (1.42E-013 mm Hg) Log Koa (Koawin est ): 22.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E+005 Octanol/air (Koa) model: 4.8E+009 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 = 44.8113 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.864 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 : 3.541E+004 Log Koc: 4.549 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 = 0.966 (BCF = 9.243) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 1.81E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.858E+018 hours (2.857E+017 days) Half-Life from Model Lake : 7.481E+019 hours (3.117E+018 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 1.05e-008 5.73 1000 Water 19.2 4.32e+003 1000 Soil 80.7 8.64e+003 1000 Sediment 0.0965 3.89e+004 0 Persistence Time: 3.48e+003 hr
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