Try beta.chemspider
1',3'-Dimethyl-8-nitro-3-propionyl-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
CCC(=O)N1CCN2c3ccc(cc3CC4(C2C1)C(=O)N(C(=O)N(C4=O)C)C)[N+](=O)[O-]
InChI=1S/C20H23N5O6/c1-4-16(26)23-7-8-24-14-6-5-13(25(30)31)9-12(14)10-20(15(24)11-23)17(27)21(2)19(29)22(3)18(20)28/h5-6,9,15H,4,7-8,10-11H2,1-3H3
PEZKVRPMSYTPBL-UHFFFAOYSA-N
CSID:4086254, http://www.chemspider.com/Chemical-Structure.4086254.html (accessed 05:46, May 22, 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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.02 (Adapted Stein & Brown method) Melting Pt (deg C): 304.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-016 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 240.1 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.113 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.507E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -22.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1137 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4846 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8152 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5524 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2963 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): 2.68E-011 Pa (2.01E-013 mm Hg) Log Koa (Koawin est ): 23.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+005 Octanol/air (Koa) model: 2.65E+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 = 151.9557 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.845 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 : 5044 Log Koc: 3.703 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 = 0.500 (BCF = 3.162) log Kow used: 0.62 (estimated) Volatilization from Water: Henry LC: 9.44E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.285E+021 hours (5.355E+019 days) Half-Life from Model Lake : 1.402E+022 hours (5.842E+020 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 8.4e-011 1.69 1000 Water 50.9 4.32e+003 1000 Soil 49 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.59e+003 hr
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