4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-2-[2-(methylsulfonyl)ethoxy]benzamide
CCN(CC)CCNC(=O)c1cc(c(cc1OCCS(=O)(=O)C)N)Cl
InChI=1S/C16H26ClN3O4S/c1-4-20(5-2)7-6-19-16(21)12-10-13(17)14(18)11-15(12)24-8-9-25(3,22)23/h10-11H,4-9,18H2,1-3H3,(H,19,21)
OSNGEOZMYLGFHX-UHFFFAOYSA-N
CSID:110584, http://www.chemspider.com/Chemical-Structure.110584.html (accessed 22:07, Jun 9, 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) = 0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.57 (Adapted Stein & Brown method) Melting Pt (deg C): 243.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-012 (Modified Grain method) Subcooled liquid VP: 5.78E-010 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): 104 log Kow used: 0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37704 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 : 9.83E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.240E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.24 (KowWin est) Log Kaw used: -18.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2816 Biowin2 (Non-Linear Model) : 0.0227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6244 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0031 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0541 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5824 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): 7.71E-008 Pa (5.78E-010 mm Hg) Log Koa (Koawin est ): 18.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.9 Octanol/air (Koa) model: 1.06E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 338.1679 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.773 Min 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 : 524 Log Koc: 2.719 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 = 0.500 (BCF = 3.162) log Kow used: 0.24 (estimated) Volatilization from Water: Henry LC: 9.83E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.179E+017 hours (4.913E+015 days) Half-Life from Model Lake : 1.286E+018 hours (5.36E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.18e-010 0.759 1000 Water 52.6 4.32e+003 1000 Soil 47.3 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight