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Ethyl 4-{[(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl}-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)S(=O)(=O)CC23CCC(C2(C)C)CC3=O
InChI=1S/C17H28N2O5S/c1-4-24-15(21)18-7-9-19(10-8-18)25(22,23)12-17-6-5-13(11-14(17)20)16(17,2)3/h13H,4-12H2,1-3H3
KGZKFPMPUSTNGR-UHFFFAOYSA-N
CSID:3628364, http://www.chemspider.com/Chemical-Structure.3628364.html (accessed 02:45, Apr 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.77 (Adapted Stein & Brown method) Melting Pt (deg C): 196.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-009 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 57.7 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5332.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.642E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -12.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2887 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8826 (months ) Biowin4 (Primary Survey Model) : 3.1749 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0641 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2116 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): 2.65E-005 Pa (1.99E-007 mm Hg) Log Koa (Koawin est ): 14.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.113 Octanol/air (Koa) model: 51.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.803 Mackay model : 0.9 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.7094 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1387 Log Koc: 3.142 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 = 1.008 (BCF = 10.18) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 1.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.795E+010 hours (2.414E+009 days) Half-Life from Model Lake : 6.321E+011 hours (2.634E+010 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 8.59e-007 3.07 1000 Water 18.8 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 2.11e+003 hr
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