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2-Methyl 6-(2-methyl-2-propanyl) 7,8-dihydro-1,6-naphthyridine-2,6(5H)-dicarboxylate
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC(=N2)C(=O)OC
InChI=1S/C15H20N2O4/c1-15(2,3)21-14(19)17-8-7-11-10(9-17)5-6-12(16-11)13(18)20-4/h5-6H,7-9H2,1-4H3
SIDSQSLFPRZTOG-UHFFFAOYSA-N
CSID:9464327, http://www.chemspider.com/Chemical-Structure.9464327.html (accessed 10:34, May 13, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.91 (Adapted Stein & Brown method) Melting Pt (deg C): 113.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-005 (Modified Grain method) Subcooled liquid VP: 0.000119 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): 179.3 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.433E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -11.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5783 Biowin2 (Non-Linear Model) : 0.7617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1455 (months ) Biowin4 (Primary Survey Model) : 3.6078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1032 Biowin6 (MITI Non-Linear Model): 0.0571 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5565 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): 0.0159 Pa (0.000119 mm Hg) Log Koa (Koawin est ): 13.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000189 Octanol/air (Koa) model: 6.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00678 Mackay model : 0.0149 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5493 E-12 cm3/molecule-sec Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1782 Log Koc: 3.251 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.995 (BCF = 9.891) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 1.48E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.764E+009 hours (2.818E+008 days) Half-Life from Model Lake : 7.379E+010 hours (3.074E+009 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 9.73e-007 12.5 1000 Water 19.2 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 0.099 1.3e+004 0 Persistence Time: 2.09e+003 hr
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