Butyl 4-{[{[3-(diethylamino)propyl]amino}(oxo)acetyl]amino}benzoate
CCCCOC(=O)c1ccc(cc1)NC(=O)C(=O)NCCCN(CC)CC
InChI=1S/C20H31N3O4/c1-4-7-15-27-20(26)16-9-11-17(12-10-16)22-19(25)18(24)21-13-8-14-23(5-2)6-3/h9-12H,4-8,13-15H2,1-3H3,(H,21,24)(H,22,25)
VXNPPCFHCHBDJS-UHFFFAOYSA-N
CSID:2714535, http://www.chemspider.com/Chemical-Structure.2714535.html (accessed 08:01, Mar 28, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.87 (Adapted Stein & Brown method) Melting Pt (deg C): 249.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.51E-013 (Modified Grain method) Subcooled liquid VP: 2.62E-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): 8.533 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 676.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.536E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -13.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0655 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4403 (weeks-months) Biowin4 (Primary Survey Model) : 3.9240 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5307 Biowin6 (MITI Non-Linear Model): 0.2652 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9329 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): 3.49E-008 Pa (2.62E-010 mm Hg) Log Koa (Koawin est ): 16.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 85.9 Octanol/air (Koa) model: 1.89E+004 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 = 124.3713 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.032 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 : 362 Log Koc: 2.559 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.729 (BCF = 53.55) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 4.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.539E+012 hours (1.058E+011 days) Half-Life from Model Lake : 2.77E+013 hours (1.154E+012 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 1.94e-005 2.06 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.395 8.1e+003 0 Persistence Time: 1.8e+003 hr
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