Try beta.chemspider
Diisopropyl 2,2'-bipyridine-3,3'-dicarboxylate
CC(C)OC(=O)c1cccnc1c2c(cccn2)C(=O)OC(C)C
InChI=1S/C18H20N2O4/c1-11(2)23-17(21)13-7-5-9-19-15(13)16-14(8-6-10-20-16)18(22)24-12(3)4/h5-12H,1-4H3
ALRRJLGHFXRWCO-UHFFFAOYSA-N
CSID:354929, http://www.chemspider.com/Chemical-Structure.354929.html (accessed 01:59, Apr 27, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.02 (Adapted Stein & Brown method) Melting Pt (deg C): 145.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-007 (Modified Grain method) Subcooled liquid VP: 4.74E-006 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): 29.7 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 375.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.14E-014 atm-m3/mole Group Method: 6.14E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.146E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -11.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6304 Biowin2 (Non-Linear Model) : 0.9619 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3256 (weeks-months) Biowin4 (Primary Survey Model) : 3.7944 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3053 Biowin6 (MITI Non-Linear Model): 0.0845 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2394 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): 0.000632 Pa (4.74E-006 mm Hg) Log Koa (Koawin est ): 14.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00475 Octanol/air (Koa) model: 48.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.146 Mackay model : 0.275 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.0490 E-12 cm3/molecule-sec Half-Life = 1.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.946 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.163E+004 Log Koc: 4.065 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.676E-002 L/mol-sec Kb Half-Life at pH 8: 141.336 days Kb Half-Life at pH 7: 3.870 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.508 (BCF = 32.23) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 6.14E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.728E+010 hours (7.2E+008 days) Half-Life from Model Lake : 1.885E+011 hours (7.854E+009 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 5.75e-007 31.9 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.23 8.1e+003 0 Persistence Time: 1.75e+003 hr
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