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Ethyl 4-[(2,4-diethoxyphenyl)sulfonyl]-1-piperazinecarboxylate
CCOc1ccc(c(c1)OCC)S(=O)(=O)N2CCN(CC2)C(=O)OCC
InChI=1S/C17H26N2O6S/c1-4-23-14-7-8-16(15(13-14)24-5-2)26(21,22)19-11-9-18(10-12-19)17(20)25-6-3/h7-8,13H,4-6,9-12H2,1-3H3
YWCSGGMVMGKXGO-UHFFFAOYSA-N
CSID:7015821, http://www.chemspider.com/Chemical-Structure.7015821.html (accessed 00:18, May 7, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.27 (Adapted Stein & Brown method) Melting Pt (deg C): 204.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.74E-010 (Modified Grain method) Subcooled liquid VP: 7.68E-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): 22.61 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.191E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -11.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9069 Biowin2 (Non-Linear Model) : 0.9538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1822 (months ) Biowin4 (Primary Survey Model) : 3.6380 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1624 Biowin6 (MITI Non-Linear Model): 0.0515 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2650 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): 1.02E-005 Pa (7.68E-008 mm Hg) Log Koa (Koawin est ): 14.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.293 Octanol/air (Koa) model: 92.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.0014 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.178 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3362 Log Koc: 3.527 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.297 (BCF = 19.83) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 2.53E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.549E+010 hours (1.896E+009 days) Half-Life from Model Lake : 4.963E+011 hours (2.068E+010 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 2.34e-006 2.36 1000 Water 13.7 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.44e+003 hr
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