Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
4-Amino-2-{[(2S)-2-butanyloxy]carbonyl}-3,5,6-trichloropyridinium
Clc1c(N)c(Cl)c([nH+]c1Cl)C(=O)O[C@@H](C)CC
InChI=1S/C10H11Cl3N2O2/c1-3-4(2)17-10(16)8-5(11)7(14)6(12)9(13)15-8/h4H,3H2,1-2H3,(H2,14,15)/p+1/t4-/m0/s1
IEZRGHNWUOXSFU-BYPYZUCNSA-O
CSID:5303352, http://www.chemspider.com/Chemical-Structure.5303352.html (accessed 00:44, Jul 7, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.79 (Adapted Stein & Brown method) Melting Pt (deg C): 136.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-006 (Modified Grain method) Subcooled liquid VP: 4.97E-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): 26.62 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 202.08 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]: 5.530E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -7.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1555 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7129 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0025 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1346 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): 0.00663 Pa (4.97E-005 mm Hg) Log Koa (Koawin est ): 10.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000453 Octanol/air (Koa) model: 0.00859 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0161 Mackay model : 0.035 Octanol/air (Koa) model: 0.407 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8176 E-12 cm3/molecule-sec Half-Life = 1.839 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.063 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 533.4 Log Koc: 2.727 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.958E-002 L/mol-sec Kb Half-Life at pH 8: 1.122 years Kb Half-Life at pH 7: 11.217 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.715 (BCF = 51.85) log Kow used: 3.14 (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: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.00194 44.1 1000 Water 6.07 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.246 3.89e+004 0 Persistence Time: 6.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight