N-(1-{2-[(2,6-Dimethoxyphenyl)amino]-2-oxoethyl}-4-piperidinyl)-3-fluorobenzamide
COc1cccc(c1NC(=O)CN2CCC(CC2)NC(=O)c3cccc(c3)F)OC
InChI=1S/C22H26FN3O4/c1-29-18-7-4-8-19(30-2)21(18)25-20(27)14-26-11-9-17(10-12-26)24-22(28)15-5-3-6-16(23)13-15/h3-8,13,17H,9-12,14H2,1-2H3,(H,24,28)(H,25,27)
GPBSZMHXJKXZSV-UHFFFAOYSA-N
CSID:2472043, http://www.chemspider.com/Chemical-Structure.2472043.html (accessed 07:24, Mar 29, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.31 (Adapted Stein & Brown method) Melting Pt (deg C): 268.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-014 (Modified Grain method) Subcooled liquid VP: 2.3E-011 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): 104.9 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 459.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.554E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -14.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2186 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3946 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5389 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2515 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2603 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): 3.07E-009 Pa (2.3E-011 mm Hg) Log Koa (Koawin est ): 16.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 978 Octanol/air (Koa) model: 8.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.9934 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5744 Log Koc: 3.759 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 = 0.534 (BCF = 3.422) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 2.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.436E+013 hours (1.849E+012 days) Half-Life from Model Lake : 4.84E+014 hours (2.017E+013 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.2e-005 1.07 1000 Water 34.7 4.32e+003 1000 Soil 65.2 8.64e+003 1000 Sediment 0.0966 3.89e+004 0 Persistence Time: 2.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight