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2-{4-[(Butylamino)methyl]-2-chloro-6-methoxyphenoxy}acetamide
CCCCNCc1cc(c(c(c1)Cl)OCC(=O)N)OC
InChI=1S/C14H21ClN2O3/c1-3-4-5-17-8-10-6-11(15)14(12(7-10)19-2)20-9-13(16)18/h6-7,17H,3-5,8-9H2,1-2H3,(H2,16,18)
BFCGTPOJQUMTQV-UHFFFAOYSA-N
CSID:1657385, http://www.chemspider.com/Chemical-Structure.1657385.html (accessed 21:23, May 21, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.66 (Adapted Stein & Brown method) Melting Pt (deg C): 186.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-008 (Modified Grain method) Subcooled liquid VP: 7.06E-007 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): 359.1 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2163.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.609E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -12.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1582 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4802 (weeks-months) Biowin4 (Primary Survey Model) : 3.9205 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5331 Biowin6 (MITI Non-Linear Model): 0.2214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1719 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): 9.41E-005 Pa (7.06E-007 mm Hg) Log Koa (Koawin est ): 14.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0319 Octanol/air (Koa) model: 42.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.535 Mackay model : 0.718 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.7167 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.029 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2349 Log Koc: 3.371 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 = 0.679 (BCF = 4.774) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 8.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.159E+011 hours (4.83E+009 days) Half-Life from Model Lake : 1.265E+012 hours (5.269E+010 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 2.33e-007 2.06 1000 Water 27.1 900 1000 Soil 72.8 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.32e+003 hr
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