(4-Amino-5-chloro-2-methoxyphenyl)[oxido(2,3,4,5-tetrahydro-4-pyridinyl)-lambda~5~-azanyl]methanone
COc1cc(c(cc1C(=O)[NH+](C2CCN=CC2)[O-])Cl)N
InChI=1S/C13H16ClN3O3/c1-20-12-7-11(15)10(14)6-9(12)13(18)17(19)8-2-4-16-5-3-8/h4,6-8,17H,2-3,5,15H2,1H3
CEVARYRGKLOHMP-UHFFFAOYSA-N
CSID:163633, http://www.chemspider.com/Chemical-Structure.163633.html (accessed 14:39, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.47 (Adapted Stein & Brown method) Melting Pt (deg C): 200.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-011 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 142.5 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1048.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.289E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -15.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3215 Biowin2 (Non-Linear Model) : 0.0525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1415 (months ) Biowin4 (Primary Survey Model) : 3.2216 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0290 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2176 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): 1.49E-007 Pa (1.12E-009 mm Hg) Log Koa (Koawin est ): 17.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.1 Octanol/air (Koa) model: 1.11E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.2243 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 895.8 Log Koc: 2.952 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 = 1.057 (BCF = 11.39) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 1.03E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.808E+013 hours (4.087E+012 days) Half-Life from Model Lake : 1.07E+015 hours (4.458E+013 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 6.85e-008 1.1 1000 Water 17.8 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 2.17e+003 hr
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