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Ethyl 4-[N-(2-methoxy-5-methylphenyl)-N-(methylsulfonyl)glycyl]-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)C(=O)CN(c2cc(ccc2OC)C)S(=O)(=O)C
InChI=1S/C18H27N3O6S/c1-5-27-18(23)20-10-8-19(9-11-20)17(22)13-21(28(4,24)25)15-12-14(2)6-7-16(15)26-3/h6-7,12H,5,8-11,13H2,1-4H3
XWYVXDLKBNJYQY-UHFFFAOYSA-N
CSID:2171162, http://www.chemspider.com/Chemical-Structure.2171162.html (accessed 08:18, May 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.19 (Adapted Stein & Brown method) Melting Pt (deg C): 228.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-011 (Modified Grain method) Subcooled liquid VP: 3.7E-009 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): 146.2 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4708.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.969E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -11.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0270 Biowin2 (Non-Linear Model) : 0.9750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0515 (months ) Biowin4 (Primary Survey Model) : 3.6588 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0055 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8786 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): 4.93E-007 Pa (3.7E-009 mm Hg) Log Koa (Koawin est ): 12.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.08 Octanol/air (Koa) model: 2.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.5830 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.500 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 703.8 Log Koc: 2.847 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 = 0.416 (BCF = 2.604) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 7.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.638E+010 hours (6.823E+008 days) Half-Life from Model Lake : 1.786E+011 hours (7.444E+009 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.000246 3 1000 Water 35.7 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.46e+003 hr
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