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4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[(3-oxo-2-butanyl)oxy]benzamide
CCN(CC)CCNC(=O)c1cc(c(cc1OC(C)C(=O)C)N)Cl
InChI=1S/C17H26ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)
ZYOJXUNLLOBURP-UHFFFAOYSA-N
CSID:53849, http://www.chemspider.com/Chemical-Structure.53849.html (accessed 23:46, Apr 23, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.64 (Adapted Stein & Brown method) Melting Pt (deg C): 217.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-010 (Modified Grain method) Subcooled liquid VP: 1.48E-008 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): 275.3 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22615 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 : 5.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.211E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -16.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3056 Biowin2 (Non-Linear Model) : 0.0240 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6816 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0329 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0218 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2717 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): 1.97E-006 Pa (1.48E-008 mm Hg) Log Koa (Koawin est ): 18.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52 Octanol/air (Koa) model: 3.77E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.1090 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.517 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 183.7 Log Koc: 2.264 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 = 0.487 (BCF = 3.071) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 5.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.997E+015 hours (8.322E+013 days) Half-Life from Model Lake : 2.179E+016 hours (9.078E+014 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 3.11e-010 0.817 1000 Water 36.3 4.32e+003 1000 Soil 63.6 8.64e+003 1000 Sediment 0.0972 3.89e+004 0 Persistence Time: 2.12e+003 hr
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