Try beta.chemspider
1,1'-Diethyl-7,7'-dimethyl-2,3'-bi-1,8-naphthyridine-4,4'(1H,1'H)-dione
CCn1cc(c(=O)c2c1nc(cc2)C)c3cc(=O)c4ccc(nc4n3CC)C
InChI=1S/C22H22N4O2/c1-5-25-12-17(20(28)16-10-8-13(3)23-21(16)25)18-11-19(27)15-9-7-14(4)24-22(15)26(18)6-2/h7-12H,5-6H2,1-4H3
ZJODATQFJOPSGP-UHFFFAOYSA-N
CSID:115694, http://www.chemspider.com/Chemical-Structure.115694.html (accessed 06:09, Apr 24, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.20 (Adapted Stein & Brown method) Melting Pt (deg C): 225.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-011 (Modified Grain method) Subcooled liquid VP: 5.59E-009 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): 0.7154 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.682 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.748E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -16.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0274 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2391 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5125 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1752 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1947 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): 7.45E-007 Pa (5.59E-009 mm Hg) Log Koa (Koawin est ): 21.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03 Octanol/air (Koa) model: 6.75E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.6592 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.157 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9999 Log Koc: 4.000 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 = 1.876 (BCF = 75.19) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 2.45E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.624E+015 hours (1.927E+014 days) Half-Life from Model Lake : 5.045E+016 hours (2.102E+015 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 9.29e-011 5.32 1000 Water 3.64 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 4.78 3.89e+004 0 Persistence Time: 8.51e+003 hr
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