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Ethyl 4-[(4-butoxy-3-methylphenyl)sulfonyl]-1-piperazinecarboxylate
CCCCOc1ccc(cc1C)S(=O)(=O)N2CCN(CC2)C(=O)OCC
InChI=1S/C18H28N2O5S/c1-4-6-13-25-17-8-7-16(14-15(17)3)26(22,23)20-11-9-19(10-12-20)18(21)24-5-2/h7-8,14H,4-6,9-13H2,1-3H3
NWVTUTPACRIQIU-UHFFFAOYSA-N
CSID:13086013, http://www.chemspider.com/Chemical-Structure.13086013.html (accessed 10:25, Aug 1, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.82 (Adapted Stein & Brown method) Melting Pt (deg C): 204.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-009 (Modified Grain method) Subcooled liquid VP: 7.89E-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): 3.538 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.444E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -10.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9390 Biowin2 (Non-Linear Model) : 0.9619 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4681 (weeks-months) Biowin4 (Primary Survey Model) : 3.7643 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0635 Biowin6 (MITI Non-Linear Model): 0.0304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4969 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): 1.05E-005 Pa (7.89E-008 mm Hg) Log Koa (Koawin est ): 14.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.285 Octanol/air (Koa) model: 34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.0675 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.003 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.411E+004 Log Koc: 4.149 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 = 2.035 (BCF = 108.3) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 6.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.834E+009 hours (7.641E+007 days) Half-Life from Model Lake : 2.001E+010 hours (8.336E+008 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 7.44e-005 4.01 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.941 8.1e+003 0 Persistence Time: 1.84e+003 hr
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