Try beta.chemspider
3-(2-Ethoxyphenyl)-1',3'-dimethyl-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
CCOc1ccccc1N2CCN3c4ccc(cc4CC5(C3C2)C(=O)N(C(=O)N(C5=O)C)C)[N+](=O)[O-]
InChI=1S/C25H27N5O6/c1-4-36-20-8-6-5-7-19(20)28-11-12-29-18-10-9-17(30(34)35)13-16(18)14-25(21(29)15-28)22(31)26(2)24(33)27(3)23(25)32/h5-10,13,21H,4,11-12,14-15H2,1-3H3
JBVVXWAVCWZCOC-UHFFFAOYSA-N
CSID:4084722, http://www.chemspider.com/Chemical-Structure.4084722.html (accessed 17:49, May 11, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 740.52 (Adapted Stein & Brown method) Melting Pt (deg C): 324.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-018 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.4339 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032118 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.87E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.306E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -20.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2003 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0843 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3065 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7264 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0070 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): 1.81E-012 Pa (1.36E-014 mm Hg) Log Koa (Koawin est ): 23.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+006 Octanol/air (Koa) model: 1.55E+011 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 = 280.6169 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.444 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 : 2.676E+004 Log Koc: 4.427 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 = 1.887 (BCF = 77.07) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 8.87E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.466E+019 hours (6.11E+017 days) Half-Life from Model Lake : 1.6E+020 hours (6.665E+018 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 2.88e-008 0.915 1000 Water 5.19 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.382 3.89e+004 0 Persistence Time: 7.35e+003 hr
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