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Ethyl 4-{[(4-propyl-1-piperazinyl)carbonyl]amino}benzoate
CCCN1CCN(CC1)C(=O)Nc2ccc(cc2)C(=O)OCC
InChI=1S/C17H25N3O3/c1-3-9-19-10-12-20(13-11-19)17(22)18-15-7-5-14(6-8-15)16(21)23-4-2/h5-8H,3-4,9-13H2,1-2H3,(H,18,22)
RRLSZRQWALVZHK-UHFFFAOYSA-N
CSID:842010, http://www.chemspider.com/Chemical-Structure.842010.html (accessed 22:37, Apr 25, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.50 (Adapted Stein & Brown method) Melting Pt (deg C): 192.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-009 (Modified Grain method) Subcooled liquid VP: 3.39E-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): 49.32 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 142.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.070E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -12.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5644 Biowin2 (Non-Linear Model) : 0.5817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3787 (weeks-months) Biowin4 (Primary Survey Model) : 3.3279 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2817 Biowin6 (MITI Non-Linear Model): 0.0883 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0099 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): 4.52E-005 Pa (3.39E-007 mm Hg) Log Koa (Koawin est ): 15.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0664 Octanol/air (Koa) model: 661 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.706 Mackay model : 0.842 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.2401 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 821.8 Log Koc: 2.915 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.183E-002 L/mol-sec Kb Half-Life at pH 8: 1.856 years Kb Half-Life at pH 7: 18.565 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.358 (BCF = 22.78) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 4.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.462E+011 hours (1.026E+010 days) Half-Life from Model Lake : 2.686E+012 hours (1.119E+011 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 1.48e-007 2.05 1000 Water 14.6 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.165 8.1e+003 0 Persistence Time: 1.7e+003 hr
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