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Butyl 4-amino-3,5,6-trichloro-2-pyridinecarboxylate
CCCCOC(=O)c1c(c(c(c(n1)Cl)Cl)N)Cl
InChI=1S/C10H11Cl3N2O2/c1-2-3-4-17-10(16)8-5(11)7(14)6(12)9(13)15-8/h2-4H2,1H3,(H2,14,15)
IMOAFEHTLHVMLL-UHFFFAOYSA-N
CSID:1723484, http://www.chemspider.com/Chemical-Structure.1723484.html (accessed 21:41, Jun 15, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.78 (Adapted Stein & Brown method) Melting Pt (deg C): 142.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-006 (Modified Grain method) Subcooled liquid VP: 3.38E-005 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): 23.03 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 120.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.64E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.706E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -7.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0471 Biowin2 (Non-Linear Model) : 0.0075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0112 (months ) Biowin4 (Primary Survey Model) : 3.2933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1466 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1550 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): 0.00451 Pa (3.38E-005 mm Hg) Log Koa (Koawin est ): 10.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000666 Octanol/air (Koa) model: 0.0101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0235 Mackay model : 0.0506 Octanol/air (Koa) model: 0.447 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8441 E-12 cm3/molecule-sec Half-Life = 2.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.496 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.037 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 607.4 Log Koc: 2.783 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.771 (BCF = 59.06) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 9.64E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.048E+006 hours (4.365E+004 days) Half-Life from Model Lake : 1.143E+007 hours (4.762E+005 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.00487 53 1000 Water 9.92 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.413 1.3e+004 0 Persistence Time: 2.75e+003 hr
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